[5-(azepan-1-ylmethyl)-1,2,5-trimethyl-4-phenyl-piperidin-4-yl] 4-nitrobenzoate dihydrochloride

Systemtic Name: [5-(azepan-1-ylmethyl)-1,2,5-trimethyl-4-phenyl-piperidin-4-yl] 4-nitrobenzoate dihydrochloride Openeye Name: [5-(azepan-1-ylmethyl)-1,2,5-trimethyl-4-phenyl-4-piperidyl] 4-nitrobenzoate dihydrochloride CAS Name: 4-nitrobenzoic acid [5-(1-azepanylmethyl)-1,2,5-trimethyl-4-phenyl-4-piperidinyl] ester dihydrochloride IUPAC Name: [5-(azepan-1-ylmethyl)-1,2,5-trimethyl-4-phenylpiperidin-4-yl] 4-nitrobenzoate dihydrochloride Traditional Name: 4-nitrobenzoic acid [5-(azepan-1-ylmethyl)-1,2,5-trimethyl-4-phenyl-4-piperidyl] ester dihydrochloride Formula: C28H39Cl2N3O4 MolecularWeight: 552.53296

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Descriptors Computed from Structure

Canonical SMILES:

CC1CC(C(CN1C)(C)CN2CCCCCC2)(C3=CC=CC=C3)OC(=O)C4=CC=C(C=C4)[N+](=O)[O-].Cl.Cl

Isomeric SMILES

CC1CC(C(CN1C)(C)CN2CCCCCC2)(C3=CC=CC=C3)OC(=O)C4=CC=C(C=C4)[N+](=O)[O-].Cl.Cl

InChI

InChI=1S/C28H37N3O4.2ClH/c1-22-19-28(24-11-7-6-8-12-24,35-26(32)23-13-15-25(16-14-23)31(33)34)27(2,20-29(22)3)21-30-17-9-4-5-10-18-30;;/h6-8,11-16,22H,4-5,9-10,17-21H2,1-3H3;2*1H