4-[6-methoxy-2-[(Z)-[5-phenyl-3-(4-sulfobutyl)-1,3-benzoxazol-2-ylidene]methyl]quinolin-1-ium-1-yl]butane-1-sulfonate

Systemtic Name: 4-[6-methoxy-2-[(Z)-[5-phenyl-3-(4-sulfobutyl)-1,3-benzoxazol-2-ylidene]methyl]quinolin-1-ium-1-yl]butane-1-sulfonate Openeye Name: 4-[6-methoxy-2-[(Z)-[5-phenyl-3-(4-sulfobutyl)-1,3-benzoxazol-2-ylidene]methyl]quinolin-1-ium-1-yl]butane-1-sulfonate CAS Name: 4-[6-methoxy-2-[(Z)-[5-phenyl-3-(4-sulfobutyl)-1,3-benzoxazol-2-ylidene]methyl]-1-quinolin-1-iumyl]-1-butanesulfonate IUPAC Name: 4-[6-methoxy-2-[(Z)-[5-phenyl-3-(4-sulfobutyl)-1,3-benzoxazol-2-ylidene]methyl]quinolin-1-ium-1-yl]butane-1-sulfonate Traditional Name: 4-[6-methoxy-2-[(Z)-[5-phenyl-3-(4-sulfobutyl)-1,3-benzoxazol-2-ylidene]methyl]quinolin-1-ium-1-yl]butane-1-sulfonate Formula: C32H34N2O8S2 MolecularWeight: 638.75096

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC2=C(C=C1)[N+](=C(C=C2)C=C3N(C4=C(O3)C=CC(=C4)C5=CC=CC=C5)CCCCS(=O)(=O)O)CCCCS(=O)(=O)[O-]

Isomeric SMILES

COC1=CC2=C(C=C1)[N+](=C(C=C2)/C=C\3/N(C4=C(O3)C=CC(=C4)C5=CC=CC=C5)CCCCS(=O)(=O)O)CCCCS(=O)(=O)[O-]

InChI

InChI=1S/C32H34N2O8S2/c1-41-28-14-15-29-26(21-28)11-13-27(33(29)17-5-7-19-43(35,36)37)23-32-34(18-6-8-20-44(38,39)40)30-22-25(12-16-31(30)42-32)24-9-3-2-4-10-24/h2-4,9-16,21-23H,5-8,17-20H2,1H3,(H-,35,36,37,38,39,40)