[(2R)-1-oxidanylidene-1-[4-(phenylmethyl)piperazin-4-ium-1-yl]propan-2-yl] 3-methylbenzoate

Systemtic Name: [(2R)-1-oxidanylidene-1-[4-(phenylmethyl)piperazin-4-ium-1-yl]propan-2-yl] 3-methylbenzoate Openeye Name: [(1R)-2-(4-benzylpiperazin-4-ium-1-yl)-1-methyl-2-oxo-ethyl] 3-methylbenzoate CAS Name: 3-methylbenzoic acid [(2R)-1-oxo-1-[4-(phenylmethyl)-1-piperazin-4-iumyl]propan-2-yl] ester IUPAC Name: [(2R)-1-(4-benzylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl] 3-methylbenzoate Traditional Name: 3-methylbenzoic acid [(1R)-2-(4-benzylpiperazin-4-ium-1-yl)-2-keto-1-methyl-ethyl] ester Formula: C22H27N2O3+ MolecularWeight: 367.46138

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC(=C1)C(=O)OC(C)C(=O)N2CC[NH+](CC2)CC3=CC=CC=C3

Isomeric SMILES

CC1=CC=CC(=C1)C(=O)O[C@H](C)C(=O)N2CC[NH+](CC2)CC3=CC=CC=C3

InChI

InChI=1S/C22H26N2O3/c1-17-7-6-10-20(15-17)22(26)27-18(2)21(25)24-13-11-23(12-14-24)16-19-8-4-3-5-9-19/h3-10,15,18H,11-14,16H2,1-2H3/p+1/t18-/m1/s1