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

Systemtic Name: 3-[2-[2-[(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-methyl-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate Openeye Name: 3-[2-[2-[(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-methyl-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate CAS Name: 3-[2-[2-[(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-methyl-1,3-benzothiazol-3-ium-3-yl]-1-propanesulfonate IUPAC Name: 3-[2-[2-[(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-methyl-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate Traditional Name: 3-[2-[2-[(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-methyl-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate Formula: C26H30N2O3S3 MolecularWeight: 514.723

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C26H30N2O3S3/c1-5-20(16-25-27(6-2)21-14-18(3)8-10-23(21)32-25)17-26-28(12-7-13-34(29,30)31)22-15-19(4)9-11-24(22)33-26/h8-11,14-17H,5-7,12-13H2,1-4H3