5-[[(Z)-[2-(4-hexadecoxyphenyl)-1-methyl-6-sulfo-quinolin-4-ylidene]amino]sulfamoyl]-2-oxidanyl-benzoic acid

Systemtic Name: 5-[[(Z)-[2-(4-hexadecoxyphenyl)-1-methyl-6-sulfo-quinolin-4-ylidene]amino]sulfamoyl]-2-oxidanyl-benzoic acid Openeye Name: 5-[[(Z)-[2-(4-hexadecoxyphenyl)-1-methyl-6-sulfo-4-quinolylidene]amino]sulfamoyl]-2-hydroxy-benzoic acid CAS Name: 5-[[(Z)-[2-(4-hexadecoxyphenyl)-1-methyl-6-sulfo-4-quinolinylidene]amino]sulfamoyl]-2-hydroxybenzoic acid IUPAC Name: 5-[[(Z)-[2-(4-hexadecoxyphenyl)-1-methyl-6-sulfoquinolin-4-ylidene]amino]sulfamoyl]-2-hydroxybenzoic acid Traditional Name: 5-[[(Z)-[2-(4-cetyloxyphenyl)-1-methyl-6-sulfo-4-quinolylidene]amino]sulfamoyl]-2-hydroxy-benzoic acid Formula: C39H51N3O9S2 MolecularWeight: 769.96694

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCOC1=CC=C(C=C1)C2=CC(=NNS(=O)(=O)C3=CC(=C(C=C3)O)C(=O)O)C4=C(N2C)C=CC(=C4)S(=O)(=O)O

Isomeric SMILES

CCCCCCCCCCCCCCCCOC1=CC=C(C=C1)C2=C/C(=N/NS(=O)(=O)C3=CC(=C(C=C3)O)C(=O)O)/C4=C(N2C)C=CC(=C4)S(=O)(=O)O

InChI

InChI=1S/C39H51N3O9S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25-51-30-19-17-29(18-20-30)37-28-35(33-27-32(53(48,49)50)21-23-36(33)42(37)2)40-41-52(46,47)31-22-24-38(43)34(26-31)39(44)45/h17-24,26-28,41,43H,3-16,25H2,1-2H3,(H,44,45)(H,48,49,50)/b40-35-