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Acylaminobenzoic acid and derivatives

Organic compounds that consist of a benzoic acid with an acylamino substitution; an acylamino substitution consists of a carbon atom bonded to a carbonyl group that is bonded to a nitrogen atom bonded to a hydrogen atom and an organic group.

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1

Ioxaglic Acid, TRC

CAS: 59017-64-0 Molecular Formula: C24 H21 I6 N5 O8 Molecular Weight (g/mol): 1268.88 Synonym: Ioxaglic acid,3-[[[[3-(Acetylmethylamino)-2,4,6-triiodo-5-(methylcarbamoyl)benzoyl]amino]acetyl]amino]-5-[(2-hydroxyethyl)carbamoyl]-2,4,6-triiodobenzoic acid IUPAC Name: 3-[[2-[[3-[acetyl(methyl)amino]-2,4,6-triiodo-5-(methylcarbamoyl)benzoyl]amino]acetyl]amino]-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodobenzoic acid SMILES: CNC(=O)c1c(I)c(N(C)C(=O)C)c(I)c(C(=O)NCC(=O)Nc2c(I)c(C(=O)O)c(I)c(C(=O)NCCO)c2I)c1I

CAS 59017-64-0
Molecular Weight (g/mol) 1268.88
SMILES CNC(=O)c1c(I)c(N(C)C(=O)C)c(I)c(C(=O)NCC(=O)Nc2c(I)c(C(=O)O)c(I)c(C(=O)NCCO)c2I)c1I
Synonym Ioxaglic acid,3-[[[[3-(Acetylmethylamino)-2,4,6-triiodo-5-(methylcarbamoyl)benzoyl]amino]acetyl]amino]-5-[(2-hydroxyethyl)carbamoyl]-2,4,6-triiodobenzoic acid
IUPAC Name 3-[[2-[[3-[acetyl(methyl)amino]-2,4,6-triiodo-5-(methylcarbamoyl)benzoyl]amino]acetyl]amino]-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodobenzoic acid
Molecular Formula C24 H21 I6 N5 O8
3

Iodixanol, TRC

CAS: 92339-11-2 Molecular Formula: C35 H44 I6 N6 O15 Molecular Weight (g/mol): 1550.18 Synonym: 5,5'-[(2-Hydroxy-1,3-propanediyl)bis(acetylimino)]bis[N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-1,3-benzenedicarboxamide,2-5410-3A,Iodixanol,OptiPrep,Visipaque,Visipaque 270 IUPAC Name: 5-[acetyl-[3-[N-acetyl-3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxypropyl]amino]-1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide SMILES: CC(=O)N(CC(O)CN(C(=O)C)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I)c2c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c2I

CAS 92339-11-2
Molecular Weight (g/mol) 1550.18
SMILES CC(=O)N(CC(O)CN(C(=O)C)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I)c2c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c2I
Synonym 5,5'-[(2-Hydroxy-1,3-propanediyl)bis(acetylimino)]bis[N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-1,3-benzenedicarboxamide,2-5410-3A,Iodixanol,OptiPrep,Visipaque,Visipaque 270
IUPAC Name 5-[acetyl-[3-[N-acetyl-3,5-bis(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodoanilino]-2-hydroxypropyl]amino]-1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
Molecular Formula C35 H44 I6 N6 O15
4

Iopamidol, TRC

CAS: 60166-93-0 Molecular Formula: C17 H22 I3 N3 O8 Molecular Weight (g/mol): 777.09 Synonym: Iopamidol,N,N'-Bis[2-hydroxy-1-(hydroxymethyl)ethyl]-5-[[(2S)-2-hydroxypropanoyl]amino]-2,4,6-triiodobenzene-1,3-dicarboxamide IUPAC Name: 1-N,3-N-bis(1,3-dihydroxypropan-2-yl)-5-[[(2S)-2-hydroxypropanoyl]amino]-2,4,6-triiodobenzene-1,3-dicarboxamide SMILES: C[C@H](O)C(=O)Nc1c(I)c(C(=O)NC(CO)CO)c(I)c(C(=O)NC(CO)CO)c1I

CAS 60166-93-0
Molecular Weight (g/mol) 777.09
SMILES C[C@H](O)C(=O)Nc1c(I)c(C(=O)NC(CO)CO)c(I)c(C(=O)NC(CO)CO)c1I
Synonym Iopamidol,N,N'-Bis[2-hydroxy-1-(hydroxymethyl)ethyl]-5-[[(2S)-2-hydroxypropanoyl]amino]-2,4,6-triiodobenzene-1,3-dicarboxamide
IUPAC Name 1-N,3-N-bis(1,3-dihydroxypropan-2-yl)-5-[[(2S)-2-hydroxypropanoyl]amino]-2,4,6-triiodobenzene-1,3-dicarboxamide
Molecular Formula C17 H22 I3 N3 O8
5

Iothalamic Acid, TRC

CAS: 2276-90-6 Molecular Formula: C11 H9 I3 N2 O4 Molecular Weight (g/mol): 613.91 Synonym: Benzoic acid, 3-(acetylamino)-2,4,6-triiodo-5-[(methylamino)carbonyl]-,Isophthalamic acid, 5-acetamido-2,4,6-triiodo-N-methyl- (7CI,8CI),3-(Acetylamino)-2,4,6-triiodo-5-[(methylamino)carbonyl]benzoic acid,5-Acetamido-2,4,6-triiodo-N-methylisophthalamic acid,5-Acetylamino-2,4,6-triiodo-N-methyl-3-isophthalamic acid,Cysto Conray II,Iotalamic acid,Iothalamic acid,MI 216,Methalamic acid IUPAC Name: 3-acetamido-2,4,6-triiodo-5-(methylcarbamoyl)benzoic acid SMILES: CNC(=O)c1c(I)c(NC(=O)C)c(I)c(C(=O)O)c1I

CAS 2276-90-6
Molecular Weight (g/mol) 613.91
SMILES CNC(=O)c1c(I)c(NC(=O)C)c(I)c(C(=O)O)c1I
Synonym Benzoic acid, 3-(acetylamino)-2,4,6-triiodo-5-[(methylamino)carbonyl]-,Isophthalamic acid, 5-acetamido-2,4,6-triiodo-N-methyl- (7CI,8CI),3-(Acetylamino)-2,4,6-triiodo-5-[(methylamino)carbonyl]benzoic acid,5-Acetamido-2,4,6-triiodo-N-methylisophthalamic acid,5-Acetylamino-2,4,6-triiodo-N-methyl-3-isophthalamic acid,Cysto Conray II,Iotalamic acid,Iothalamic acid,MI 216,Methalamic acid
IUPAC Name 3-acetamido-2,4,6-triiodo-5-(methylcarbamoyl)benzoic acid
Molecular Formula C11 H9 I3 N2 O4
6

Ioversol, TRC

CAS: 87771-40-2 Molecular Formula: C18 H24 I3 N3 O9 Molecular Weight (g/mol): 807.11 Synonym: 1,3-Benzenedicarboxamide, N,N'-bis(2,3-dihydroxypropyl)-5-[(hydroxyacetyl)(2-hydroxyethyl)amino]-2,4,6-triiodo- (9CI),N1,N3-Bis(2,3-dihydroxypropyl)-5-[(2-hydroxyacetyl)(2-hydroxyethyl)amino]-2,4,6-triiodo-1,3-benzenedicarboxamide,1-N,3-N-Bis(2,3-dihydroxypropyl)-5-[(2-hydroxyacetyl)-(2-hydroxyethyl)amino]-2,4,6-triiodobenzene-1,3-dicarboxamide,Ioversol,MP 328,Optiray,Optiray 320,P 530,P 530 (contrast agent) IUPAC Name: 1-N,3-N-bis(2,3-dihydroxypropyl)-5-[(2-hydroxyacetyl)-(2-hydroxyethyl)amino]-2,4,6-triiodobenzene-1,3-dicarboxamide SMILES: OCCN(C(=O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I

CAS 87771-40-2
Molecular Weight (g/mol) 807.11
SMILES OCCN(C(=O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I
Synonym 1,3-Benzenedicarboxamide, N,N'-bis(2,3-dihydroxypropyl)-5-[(hydroxyacetyl)(2-hydroxyethyl)amino]-2,4,6-triiodo- (9CI),N1,N3-Bis(2,3-dihydroxypropyl)-5-[(2-hydroxyacetyl)(2-hydroxyethyl)amino]-2,4,6-triiodo-1,3-benzenedicarboxamide,1-N,3-N-Bis(2,3-dihydroxypropyl)-5-[(2-hydroxyacetyl)-(2-hydroxyethyl)amino]-2,4,6-triiodobenzene-1,3-dicarboxamide,Ioversol,MP 328,Optiray,Optiray 320,P 530,P 530 (contrast agent)
IUPAC Name 1-N,3-N-bis(2,3-dihydroxypropyl)-5-[(2-hydroxyacetyl)-(2-hydroxyethyl)amino]-2,4,6-triiodobenzene-1,3-dicarboxamide
Molecular Formula C18 H24 I3 N3 O9