[(2R)-1-oxidanylidene-1-[4-(phenylmethyl)piperazin-4-ium-1-yl]propan-2-yl] 4-piperidin-1-ylsulfonylbenzoate

Systemtic Name: [(2R)-1-oxidanylidene-1-[4-(phenylmethyl)piperazin-4-ium-1-yl]propan-2-yl] 4-piperidin-1-ylsulfonylbenzoate Openeye Name: [(1R)-2-(4-benzylpiperazin-4-ium-1-yl)-1-methyl-2-oxo-ethyl] 4-(1-piperidylsulfonyl)benzoate CAS Name: 4-(1-piperidinylsulfonyl)benzoic 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] 4-piperidin-1-ylsulfonylbenzoate Traditional Name: 4-piperidinosulfonylbenzoic acid [(1R)-2-(4-benzylpiperazin-4-ium-1-yl)-2-keto-1-methyl-ethyl] ester Formula: C26H34N3O5S+ MolecularWeight: 500.63026

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)N1CC[NH+](CC1)CC2=CC=CC=C2)OC(=O)C3=CC=C(C=C3)S(=O)(=O)N4CCCCC4

Isomeric SMILES

C[C@H](C(=O)N1CC[NH+](CC1)CC2=CC=CC=C2)OC(=O)C3=CC=C(C=C3)S(=O)(=O)N4CCCCC4

InChI

InChI=1S/C26H33N3O5S/c1-21(25(30)28-18-16-27(17-19-28)20-22-8-4-2-5-9-22)34-26(31)23-10-12-24(13-11-23)35(32,33)29-14-6-3-7-15-29/h2,4-5,8-13,21H,3,6-7,14-20H2,1H3/p+1/t21-/m1/s1