[4-[(2R)-2-azanyl-3-sulfanyl-propyl]-4-butyl-piperazin-4-ium-1-yl]-(2,3-dimethylphenyl)methanone

Systemtic Name: [4-[(2R)-2-azanyl-3-sulfanyl-propyl]-4-butyl-piperazin-4-ium-1-yl]-(2,3-dimethylphenyl)methanone Openeye Name: [4-[(2R)-2-amino-3-sulfanyl-propyl]-4-butyl-piperazin-4-ium-1-yl]-(2,3-dimethylphenyl)methanone CAS Name: [4-[(2R)-2-amino-3-mercaptopropyl]-4-butyl-1-piperazin-4-iumyl]-(2,3-dimethylphenyl)methanone IUPAC Name: [4-[(2R)-2-amino-3-sulfanylpropyl]-4-butylpiperazin-4-ium-1-yl]-(2,3-dimethylphenyl)methanone Traditional Name: [4-[(2R)-2-amino-3-mercapto-propyl]-4-butyl-piperazin-4-ium-1-yl]-(2,3-dimethylphenyl)methanone Formula: C20H34N3OS+ MolecularWeight: 364.56846

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H33N3OS/c1-4-5-11-23(14-18(21)15-25)12-9-22(10-13-23)20(24)19-8-6-7-16(2)17(19)3/h6-8,18H,4-5,9-15,21H2,1-3H3/p+1/t18-/m1/s1