4-hexadecoxy-3-[[(E)-[1-methyl-2-(3-methylphenyl)-6-sulfo-quinolin-4-ylidene]amino]sulfamoyl]benzoic acid

Systemtic Name: 4-hexadecoxy-3-[[(E)-[1-methyl-2-(3-methylphenyl)-6-sulfo-quinolin-4-ylidene]amino]sulfamoyl]benzoic acid Openeye Name: 4-hexadecoxy-3-[[(E)-[1-methyl-2-(m-tolyl)-6-sulfo-4-quinolylidene]amino]sulfamoyl]benzoic acid CAS Name: 4-hexadecoxy-3-[[(E)-[1-methyl-2-(3-methylphenyl)-6-sulfo-4-quinolinylidene]amino]sulfamoyl]benzoic acid IUPAC Name: 4-hexadecoxy-3-[[(E)-[1-methyl-2-(3-methylphenyl)-6-sulfoquinolin-4-ylidene]amino]sulfamoyl]benzoic acid Traditional Name: 4-cetyloxy-3-[[(E)-[1-methyl-2-(m-tolyl)-6-sulfo-4-quinolylidene]amino]sulfamoyl]benzoic acid Formula: C40H53N3O8S2 MolecularWeight: 767.99412

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCOC1=C(C=C(C=C1)C(=O)O)S(=O)(=O)NN=C2C=C(N(C3=C2C=C(C=C3)S(=O)(=O)O)C)C4=CC(=CC=C4)C

Isomeric SMILES

CCCCCCCCCCCCCCCCOC1=C(C=C(C=C1)C(=O)O)S(=O)(=O)N/N=C/2\C=C(N(C3=C2C=C(C=C3)S(=O)(=O)O)C)C4=CC(=CC=C4)C

InChI

InChI=1S/C40H53N3O8S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25-51-38-24-21-32(40(44)45)27-39(38)52(46,47)42-41-35-29-37(31-20-18-19-30(2)26-31)43(3)36-23-22-33(28-34(35)36)53(48,49)50/h18-24,26-29,42H,4-17,25H2,1-3H3,(H,44,45)(H,48,49,50)/b41-35+