propan-2-yl 6-[4-(diphenylmethyl)piperazin-4-ium-1-yl]pyridin-1-ium-3-carboxylate

Systemtic Name: propan-2-yl 6-[4-(diphenylmethyl)piperazin-4-ium-1-yl]pyridin-1-ium-3-carboxylate Openeye Name: isopropyl 6-(4-benzhydrylpiperazin-4-ium-1-yl)pyridin-1-ium-3-carboxylate CAS Name: 6-[4-(diphenylmethyl)-1-piperazin-4-iumyl]-3-pyridin-1-iumcarboxylic acid propan-2-yl ester IUPAC Name: propan-2-yl 6-(4-benzhydrylpiperazin-4-ium-1-yl)pyridin-1-ium-3-carboxylate Traditional Name: 6-(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+]=C(C=C1)N2CC[NH+](CC2)C(C3=CC=CC=C3)C4=CC=CC=C4

Isomeric SMILES

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

InChI

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