4-[(2R)-2-azanyl-3-sulfanyl-propyl]-4-butyl-1-(phenylmethyl)piperazin-4-ium-2-one

Systemtic Name: 4-[(2R)-2-azanyl-3-sulfanyl-propyl]-4-butyl-1-(phenylmethyl)piperazin-4-ium-2-one Openeye Name: 4-[(2R)-2-amino-3-sulfanyl-propyl]-1-benzyl-4-butyl-piperazin-4-ium-2-one CAS Name: 4-[(2R)-2-amino-3-mercaptopropyl]-4-butyl-1-(phenylmethyl)-2-piperazin-4-iumone IUPAC Name: 4-[(2R)-2-amino-3-sulfanylpropyl]-1-benzyl-4-butylpiperazin-4-ium-2-one Traditional Name: 4-[(2R)-2-amino-3-mercapto-propyl]-1-benzyl-4-butyl-piperazin-4-ium-2-one Formula: C18H30N3OS+ MolecularWeight: 336.5153

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Descriptors Computed from Structure

Canonical SMILES:

CCCC[N+]1(CCN(C(=O)C1)CC2=CC=CC=C2)CC(CS)N

Isomeric SMILES

CCCC[N+]1(CCN(C(=O)C1)CC2=CC=CC=C2)C[C@H](CS)N

InChI

InChI=1S/C18H29N3OS/c1-2-3-10-21(13-17(19)15-23)11-9-20(18(22)14-21)12-16-7-5-4-6-8-16/h4-8,17H,2-3,9-15,19H2,1H3/p+1/t17-,21?/m1/s1