2-[(5,7-dimethyl-2,3-dihydro-1H-1,4-diazepin-4-ium-6-yl)sulfanyl]benzoic acid

Systemtic Name: 2-[(5,7-dimethyl-2,3-dihydro-1H-1,4-diazepin-4-ium-6-yl)sulfanyl]benzoic acid Openeye Name: 2-[(5,7-dimethyl-2,3-dihydro-1H-1,4-diazepin-4-ium-6-yl)sulfanyl]benzoic acid CAS Name: 2-[(5,7-dimethyl-2,3-dihydro-1H-1,4-diazepin-4-ium-6-yl)thio]benzoic acid IUPAC Name: 2-[(5,7-dimethyl-2,3-dihydro-1H-1,4-diazepin-4-ium-6-yl)sulfanyl]benzoic acid Traditional Name: 2-[(5,7-dimethyl-2,3-dihydro-1H-1,4-diazepin-4-ium-6-yl)thio]benzoic acid Formula: C14H17N2O2S+ MolecularWeight: 277.36198

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=[NH+]CCN1)C)SC2=CC=CC=C2C(=O)O

Isomeric SMILES

CC1=C(C(=[NH+]CCN1)C)SC2=CC=CC=C2C(=O)O

InChI

InChI=1S/C14H16N2O2S/c1-9-13(10(2)16-8-7-15-9)19-12-6-4-3-5-11(12)14(17)18/h3-6,15H,7-8H2,1-2H3,(H,17,18)/p+1