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

Systemtic Name: 3-[[(E)-[2-(4-ethoxy-3-methoxy-phenyl)-1-methyl-6-sulfo-quinolin-4-ylidene]amino]sulfamoyl]-4-hexadecoxy-benzoic acid Openeye Name: 3-[[(E)-[2-(4-ethoxy-3-methoxy-phenyl)-1-methyl-6-sulfo-4-quinolylidene]amino]sulfamoyl]-4-hexadecoxy-benzoic acid CAS Name: 3-[[(E)-[2-(4-ethoxy-3-methoxyphenyl)-1-methyl-6-sulfo-4-quinolinylidene]amino]sulfamoyl]-4-hexadecoxybenzoic acid IUPAC Name: 3-[[(E)-[2-(4-ethoxy-3-methoxyphenyl)-1-methyl-6-sulfoquinolin-4-ylidene]amino]sulfamoyl]-4-hexadecoxybenzoic acid Traditional Name: 4-cetyloxy-3-[[(E)-[2-(4-ethoxy-3-methoxy-phenyl)-1-methyl-6-sulfo-4-quinolylidene]amino]sulfamoyl]benzoic acid Formula: C42H57N3O10S2 MolecularWeight: 828.04608

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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)OCC)OC

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)OCC)OC

InChI

InChI=1S/C42H57N3O10S2/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-26-55-39-25-21-32(42(46)47)28-41(39)56(48,49)44-43-35-30-37(31-20-24-38(54-6-2)40(27-31)53-4)45(3)36-23-22-33(29-34(35)36)57(50,51)52/h20-25,27-30,44H,5-19,26H2,1-4H3,(H,46,47)(H,50,51,52)/b43-35+