3-butyl-2-methyl-1,3-benzothiazol-3-ium-5-carboxylic acid

Systemtic Name: 3-butyl-2-methyl-1,3-benzothiazol-3-ium-5-carboxylic acid Openeye Name: 3-butyl-2-methyl-1,3-benzothiazol-3-ium-5-carboxylic acid CAS Name: 3-butyl-2-methyl-1,3-benzothiazol-3-ium-5-carboxylic acid IUPAC Name: 3-butyl-2-methyl-1,3-benzothiazol-3-ium-5-carboxylic acid Traditional Name: 3-butyl-2-methyl-1,3-benzothiazol-3-ium-5-carboxylic acid Formula: C13H16NO2S+ MolecularWeight: 250.33664

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Descriptors Computed from Structure

Canonical SMILES:

CCCC[N+]1=C(SC2=C1C=C(C=C2)C(=O)O)C

Isomeric SMILES

CCCC[N+]1=C(SC2=C1C=C(C=C2)C(=O)O)C

InChI

InChI=1S/C13H15NO2S/c1-3-4-7-14-9(2)17-12-6-5-10(13(15)16)8-11(12)14/h5-6,8H,3-4,7H2,1-2H3/p+1