3-[5,6-dimethoxy-2-[(E)-2-[(Z)-[5-phenyl-3-(3-sulfobutyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate

Systemtic Name: 3-[5,6-dimethoxy-2-[(E)-2-[(Z)-[5-phenyl-3-(3-sulfobutyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate Openeye Name: 3-[5,6-dimethoxy-2-[(E)-2-[(Z)-[5-phenyl-3-(3-sulfobutyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate CAS Name: 3-[5,6-dimethoxy-2-[(E)-2-[(Z)-[5-phenyl-3-(3-sulfobutyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]-1-propanesulfonate IUPAC Name: 3-[5,6-dimethoxy-2-[(E)-2-[(Z)-[5-phenyl-3-(3-sulfobutyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate Traditional Name: 3-[5,6-dimethoxy-2-[(E)-2-[(Z)-[5-phenyl-3-(3-sulfobutyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate Formula: C34H38N2O9S3 MolecularWeight: 714.86852

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Descriptors Computed from Structure

Canonical SMILES:

CCC(=CC1=[N+](C2=CC(=C(C=C2S1)OC)OC)CCCS(=O)(=O)[O-])C=C3N(C4=C(O3)C=CC(=C4)C5=CC=CC=C5)CCC(C)S(=O)(=O)O

Isomeric SMILES

CC/C(=C\C1=[N+](C2=CC(=C(C=C2S1)OC)OC)CCCS(=O)(=O)[O-])/C=C\3/N(C4=C(O3)C=CC(=C4)C5=CC=CC=C5)CCC(C)S(=O)(=O)O

InChI

InChI=1S/C34H38N2O9S3/c1-5-24(19-34-36(15-9-17-47(37,38)39)28-21-30(43-3)31(44-4)22-32(28)46-34)18-33-35(16-14-23(2)48(40,41)42)27-20-26(12-13-29(27)45-33)25-10-7-6-8-11-25/h6-8,10-13,18-23H,5,9,14-17H2,1-4H3,(H-,37,38,39,40,41,42)