propan-2-yl 2-[4-(diphenylmethyl)piperazin-4-ium-1-yl]pyridin-1-ium-3-carboxylate

Systemtic Name: propan-2-yl 2-[4-(diphenylmethyl)piperazin-4-ium-1-yl]pyridin-1-ium-3-carboxylate Openeye Name: isopropyl 2-(4-benzhydrylpiperazin-4-ium-1-yl)pyridin-1-ium-3-carboxylate CAS Name: 2-[4-(diphenylmethyl)-1-piperazin-4-iumyl]-3-pyridin-1-iumcarboxylic acid propan-2-yl ester IUPAC Name: propan-2-yl 2-(4-benzhydrylpiperazin-4-ium-1-yl)pyridin-1-ium-3-carboxylate Traditional Name: 2-(4-benzhydrylpiperazin-4-ium-1-yl)pyridin-1-ium-3-carboxylic acid isopropyl ester Formula: C26H31N3O2+2 MolecularWeight: 417.54324

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)OC(=O)C1=C([NH+]=CC=C1)N2CC[NH+](CC2)C(C3=CC=CC=C3)C4=CC=CC=C4

Isomeric SMILES

CC(C)OC(=O)C1=C([NH+]=CC=C1)N2CC[NH+](CC2)C(C3=CC=CC=C3)C4=CC=CC=C4

InChI

InChI=1S/C26H29N3O2/c1-20(2)31-26(30)23-14-9-15-27-25(23)29-18-16-28(17-19-29)24(21-10-5-3-6-11-21)22-12-7-4-8-13-22/h3-15,20,24H,16-19H2,1-2H3/p+2