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

Systemtic Name: 4-hexadecoxy-3-[[(E)-[2-(4-methoxy-3-methyl-phenyl)-1-methyl-6-sulfo-quinolin-4-ylidene]amino]sulfamoyl]benzoic acid Openeye Name: 4-hexadecoxy-3-[[(E)-[2-(4-methoxy-3-methyl-phenyl)-1-methyl-6-sulfo-4-quinolylidene]amino]sulfamoyl]benzoic acid CAS Name: 4-hexadecoxy-3-[[(E)-[2-(4-methoxy-3-methylphenyl)-1-methyl-6-sulfo-4-quinolinylidene]amino]sulfamoyl]benzoic acid IUPAC Name: 4-hexadecoxy-3-[[(E)-[2-(4-methoxy-3-methylphenyl)-1-methyl-6-sulfoquinolin-4-ylidene]amino]sulfamoyl]benzoic acid Traditional Name: 4-cetyloxy-3-[[(E)-[2-(4-methoxy-3-methyl-phenyl)-1-methyl-6-sulfo-4-quinolylidene]amino]sulfamoyl]benzoic acid Formula: C41H55N3O9S2 MolecularWeight: 798.0201

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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(=C(C=C4)OC)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(=C(C=C4)OC)C

InChI

InChI=1S/C41H55N3O9S2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-53-39-24-20-32(41(45)46)27-40(39)54(47,48)43-42-35-29-37(31-19-23-38(52-4)30(2)26-31)44(3)36-22-21-33(28-34(35)36)55(49,50)51/h19-24,26-29,43H,5-18,25H2,1-4H3,(H,45,46)(H,49,50,51)/b42-35+