3-azanyl-5-[[2-methyl-5-[(4,6,8-trisulfonaphthalen-1-yl)sulfamoyl]phenyl]carbamoyl]benzoic acid

Systemtic Name: 3-azanyl-5-[[2-methyl-5-[(4,6,8-trisulfonaphthalen-1-yl)sulfamoyl]phenyl]carbamoyl]benzoic acid Openeye Name: 3-amino-5-[[2-methyl-5-[(4,6,8-trisulfo-1-naphthyl)sulfamoyl]phenyl]carbamoyl]benzoic acid CAS Name: 3-amino-5-[[2-methyl-5-[(4,6,8-trisulfo-1-naphthalenyl)sulfamoyl]anilino]-oxomethyl]benzoic acid IUPAC Name: 3-amino-5-[[2-methyl-5-[(4,6,8-trisulfonaphthalen-1-yl)sulfamoyl]phenyl]carbamoyl]benzoic acid Traditional Name: 3-amino-5-[[2-methyl-5-[(4,6,8-trisulfo-1-naphthyl)sulfamoyl]phenyl]carbamoyl]benzoic acid Formula: C25H21N3O14S4 MolecularWeight: 715.70594

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)S(=O)(=O)NC2=C3C(=CC(=CC3=C(C=C2)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)NC(=O)C4=CC(=CC(=C4)N)C(=O)O

Isomeric SMILES

CC1=C(C=C(C=C1)S(=O)(=O)NC2=C3C(=CC(=CC3=C(C=C2)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)NC(=O)C4=CC(=CC(=C4)N)C(=O)O

InChI

InChI=1S/C25H21N3O14S4/c1-12-2-3-16(10-20(12)27-24(29)13-6-14(25(30)31)8-15(26)7-13)43(32,33)28-19-4-5-21(45(37,38)39)18-9-17(44(34,35)36)11-22(23(18)19)46(40,41)42/h2-11,28H,26H2,1H3,(H,27,29)(H,30,31)(H,34,35,36)(H,37,38,39)(H,40,41,42)