3-[2-[(E)-2-[(Z)-[5,6-dimethyl-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate

Systemtic Name: 3-[2-[(E)-2-[(Z)-[5,6-dimethyl-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate Openeye Name: 3-[2-[(E)-2-[(Z)-[5,6-dimethyl-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate CAS Name: 3-[2-[(E)-2-[(Z)-[5,6-dimethyl-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1-benzo[e][1,3]benzothiazol-1-iumyl]-1-propanesulfonate IUPAC Name: 3-[2-[(E)-2-[(Z)-[5,6-dimethyl-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate Traditional Name: 3-[2-[(E)-2-[(Z)-[5,6-dimethyl-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate Formula: C31H34N2O7S3 MolecularWeight: 642.80586

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Descriptors Computed from Structure

Canonical SMILES:

CCC(=CC1=[N+](C2=C(S1)C=CC3=CC=CC=C32)CCCS(=O)(=O)[O-])C=C4N(C5=C(O4)C=C(C(=C5)C)C)CCCS(=O)(=O)O

Isomeric SMILES

CC/C(=C\C1=[N+](C2=C(S1)C=CC3=CC=CC=C32)CCCS(=O)(=O)[O-])/C=C\4/N(C5=C(O4)C=C(C(=C5)C)C)CCCS(=O)(=O)O

InChI

InChI=1S/C31H34N2O7S3/c1-4-23(19-29-32(13-7-15-42(34,35)36)26-17-21(2)22(3)18-27(26)40-29)20-30-33(14-8-16-43(37,38)39)31-25-10-6-5-9-24(25)11-12-28(31)41-30/h5-6,9-12,17-20H,4,7-8,13-16H2,1-3H3,(H-,34,35,36,37,38,39)