3-[2-[(1-methyl-1H-pyridin-1-ium-4-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate

Systemtic Name: 3-[2-[(1-methyl-1H-pyridin-1-ium-4-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate Openeye Name: 3-[2-[(1-methyl-1H-pyridin-1-ium-4-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate CAS Name: 3-[2-[(1-methyl-1H-pyridin-1-ium-4-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]-1-propanesulfonate IUPAC Name: 3-[2-[(1-methyl-1H-pyridin-1-ium-4-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate Traditional Name: 3-[2-[(1-methyl-1H-pyridin-1-ium-4-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate Formula: C17H19N2O3S2+ MolecularWeight: 363.47436

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+]1C=CC(=CC2=[N+](C3=CC=CC=C3S2)CCCS(=O)(=O)[O-])C=C1

Isomeric SMILES

C[NH+]1C=CC(=CC2=[N+](C3=CC=CC=C3S2)CCCS(=O)(=O)[O-])C=C1

InChI

InChI=1S/C17H18N2O3S2/c1-18-10-7-14(8-11-18)13-17-19(9-4-12-24(20,21)22)15-5-2-3-6-16(15)23-17/h2-3,5-8,10-11,13H,4,9,12H2,1H3/p+1