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

Systemtic Name: 3-[2-[(E)-2-[(Z)-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-methyl-1,3-benzothiazol-3-ium-3-yl]-2-oxidanyl-propane-1-sulfonate Openeye Name: 3-[2-[(E)-2-[(Z)-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-methyl-1,3-benzothiazol-3-ium-3-yl]-2-hydroxy-propane-1-sulfonate CAS Name: 3-[2-[(E)-2-[(Z)-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-methyl-1,3-benzothiazol-3-ium-3-yl]-2-hydroxy-1-propanesulfonate IUPAC Name: 3-[2-[(E)-2-[(Z)-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-methyl-1,3-benzothiazol-3-ium-3-yl]-2-hydroxypropane-1-sulfonate Traditional Name: 3-[2-[(E)-2-[(Z)-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-methyl-1,3-benzothiazol-3-ium-3-yl]-2-hydroxy-propane-1-sulfonate Formula: C27H32N2O4S3 MolecularWeight: 544.74898

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Descriptors Computed from Structure

Canonical SMILES:

CCC(=CC1=[N+](C2=C(S1)C=CC(=C2)C)CC(CS(=O)(=O)[O-])O)C=C3N(C4=C(S3)C=C(C(=C4)C)C)CC

Isomeric SMILES

CC/C(=C\C1=[N+](C2=C(S1)C=CC(=C2)C)CC(CS(=O)(=O)[O-])O)/C=C\3/N(C4=C(S3)C=C(C(=C4)C)C)CC

InChI

InChI=1S/C27H32N2O4S3/c1-6-20(13-26-28(7-2)23-11-18(4)19(5)12-25(23)35-26)14-27-29(15-21(30)16-36(31,32)33)22-10-17(3)8-9-24(22)34-27/h8-14,21,30H,6-7,15-16H2,1-5H3