(2R)-2-azanyl-1-[1-butyl-4-(2,3-dimethylphenyl)carbonyl-piperazin-1-ium-1-yl]-3-sulfanyl-propan-1-one hydrochloride

Systemtic Name: (2R)-2-azanyl-1-[1-butyl-4-(2,3-dimethylphenyl)carbonyl-piperazin-1-ium-1-yl]-3-sulfanyl-propan-1-one hydrochloride Openeye Name: (2R)-2-amino-1-[1-butyl-4-(2,3-dimethylbenzoyl)piperazin-1-ium-1-yl]-3-sulfanyl-propan-1-one hydrochloride CAS Name: (2R)-2-amino-1-[1-butyl-4-[(2,3-dimethylphenyl)-oxomethyl]-1-piperazin-1-iumyl]-3-mercapto-1-propanone hydrochloride IUPAC Name: (2R)-2-amino-1-[1-butyl-4-(2,3-dimethylbenzoyl)piperazin-1-ium-1-yl]-3-sulfanylpropan-1-one hydrochloride Traditional Name: (2R)-2-amino-1-[1-butyl-4-(2,3-dimethylbenzoyl)piperazin-1-ium-1-yl]-3-mercapto-propan-1-one hydrochloride Formula: C20H33ClN3O2S+ MolecularWeight: 415.01292

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Descriptors Computed from Structure

Canonical SMILES:

CCCC[N+]1(CCN(CC1)C(=O)C2=C(C(=CC=C2)C)C)C(=O)C(CS)N.Cl

Isomeric SMILES

CCCC[N+]1(CCN(CC1)C(=O)C2=C(C(=CC=C2)C)C)C(=O)[C@H](CS)N.Cl

InChI

InChI=1S/C20H31N3O2S.ClH/c1-4-5-11-23(20(25)18(21)14-26)12-9-22(10-13-23)19(24)17-8-6-7-15(2)16(17)3;/h6-8,18H,4-5,9-14,21H2,1-3H3;1H/p+1/t18-;/m0./s1