2-[(2R)-1-oxidanylidene-1-[4-(phenylmethyl)piperazin-4-ium-1-yl]propan-2-yl]sulfanyl-6-propyl-1H-pyrimidin-4-one

Systemtic Name: 2-[(2R)-1-oxidanylidene-1-[4-(phenylmethyl)piperazin-4-ium-1-yl]propan-2-yl]sulfanyl-6-propyl-1H-pyrimidin-4-one Openeye Name: 2-[(1R)-2-(4-benzylpiperazin-4-ium-1-yl)-1-methyl-2-oxo-ethyl]sulfanyl-6-propyl-1H-pyrimidin-4-one CAS Name: 2-[[(2R)-1-oxo-1-[4-(phenylmethyl)-1-piperazin-4-iumyl]propan-2-yl]thio]-6-propyl-1H-pyrimidin-4-one IUPAC Name: 2-[(2R)-1-(4-benzylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]sulfanyl-6-propyl-1H-pyrimidin-4-one Traditional Name: 2-[[(1R)-2-(4-benzylpiperazin-4-ium-1-yl)-2-keto-1-methyl-ethyl]thio]-6-propyl-1H-pyrimidin-4-one Formula: C21H29N4O2S+ MolecularWeight: 401.54556

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Descriptors Computed from Structure

Canonical SMILES:

CCCC1=CC(=O)N=C(N1)SC(C)C(=O)N2CC[NH+](CC2)CC3=CC=CC=C3

Isomeric SMILES

CCCC1=CC(=O)N=C(N1)S[C@H](C)C(=O)N2CC[NH+](CC2)CC3=CC=CC=C3

InChI

InChI=1S/C21H28N4O2S/c1-3-7-18-14-19(26)23-21(22-18)28-16(2)20(27)25-12-10-24(11-13-25)15-17-8-5-4-6-9-17/h4-6,8-9,14,16H,3,7,10-13,15H2,1-2H3,(H,22,23,26)/p+1/t16-/m1/s1