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

Systemtic Name: 3-[2-(2-ethoxybut-1-enyl)-5-methyl-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate Openeye Name: 3-[2-(2-ethoxybut-1-enyl)-5-methyl-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate CAS Name: 3-[2-(2-ethoxybut-1-enyl)-5-methyl-1,3-benzothiazol-3-ium-3-yl]-1-propanesulfonate IUPAC Name: 3-[2-(2-ethoxybut-1-enyl)-5-methyl-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate Traditional Name: 3-[2-(2-ethoxybut-1-enyl)-5-methyl-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate Formula: C17H23NO4S2 MolecularWeight: 369.49882

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C17H23NO4S2/c1-4-14(22-5-2)12-17-18(9-6-10-24(19,20)21)15-11-13(3)7-8-16(15)23-17/h7-8,11-12H,4-6,9-10H2,1-3H3