methyl 3-[1-(4-methylphenyl)butyl]-3-sulfanyl-imidazol-3-ium-4-carboxylate

Systemtic Name: methyl 3-[1-(4-methylphenyl)butyl]-3-sulfanyl-imidazol-3-ium-4-carboxylate Openeye Name: methyl 3-[1-(p-tolyl)butyl]-3-sulfanyl-imidazol-3-ium-4-carboxylate CAS Name: 3-mercapto-3-[1-(4-methylphenyl)butyl]-4-imidazol-3-iumcarboxylic acid methyl ester IUPAC Name: methyl 3-[1-(4-methylphenyl)butyl]-3-sulfanylimidazol-3-ium-4-carboxylate Traditional Name: 3-mercapto-3-[1-(p-tolyl)butyl]imidazol-3-ium-4-carboxylic acid methyl ester Formula: C16H21N2O2S+ MolecularWeight: 305.41514

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(C1=CC=C(C=C1)C)[N+]2(C=NC=C2C(=O)OC)S

Isomeric SMILES

CCCC(C1=CC=C(C=C1)C)[N+]2(C=NC=C2C(=O)OC)S

InChI

InChI=1S/C16H21N2O2S/c1-4-5-14(13-8-6-12(2)7-9-13)18(21)11-17-10-15(18)16(19)20-3/h6-11,14,21H,4-5H2,1-3H3/q+1