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

Systemtic Name: 3-[2-[(E)-2-[(Z)-[5,6-dimethyl-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate Openeye Name: 3-[2-[(E)-2-[(Z)-[5,6-dimethyl-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate CAS Name: 3-[2-[(E)-2-[(Z)-[5,6-dimethyl-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]-1-propanesulfonate IUPAC Name: 3-[2-[(E)-2-[(Z)-[5,6-dimethyl-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate Traditional Name: 3-[2-[(E)-2-[(Z)-[5,6-dimethyl-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate Formula: C27H32N2O6S4 MolecularWeight: 608.81278

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Descriptors Computed from Structure

Canonical SMILES:

CCC(=CC1=[N+](C2=CC=CC=C2S1)CCCS(=O)(=O)[O-])C=C3N(C4=C(S3)C=C(C(=C4)C)C)CCCS(=O)(=O)O

Isomeric SMILES

CC/C(=C\C1=[N+](C2=CC=CC=C2S1)CCCS(=O)(=O)[O-])/C=C\3/N(C4=C(S3)C=C(C(=C4)C)C)CCCS(=O)(=O)O

InChI

InChI=1S/C27H32N2O6S4/c1-4-21(17-26-28(11-7-13-38(30,31)32)22-9-5-6-10-24(22)36-26)18-27-29(12-8-14-39(33,34)35)23-15-19(2)20(3)16-25(23)37-27/h5-6,9-10,15-18H,4,7-8,11-14H2,1-3H3,(H-,30,31,32,33,34,35)