[(1R)-1-(6-methylpyridin-3-yl)-2-piperidin-1-ium-1-yl-ethyl] 4-nitrobenzoate

Systemtic Name: [(1R)-1-(6-methylpyridin-3-yl)-2-piperidin-1-ium-1-yl-ethyl] 4-nitrobenzoate Openeye Name: [(1R)-1-(6-methyl-3-pyridyl)-2-piperidin-1-ium-1-yl-ethyl] 4-nitrobenzoate CAS Name: 4-nitrobenzoic acid [(1R)-1-(6-methyl-3-pyridinyl)-2-(1-piperidin-1-iumyl)ethyl] ester IUPAC Name: [(1R)-1-(6-methylpyridin-3-yl)-2-piperidin-1-ium-1-ylethyl] 4-nitrobenzoate Traditional Name: 4-nitrobenzoic acid [(1R)-1-(6-methyl-3-pyridyl)-2-piperidin-1-ium-1-yl-ethyl] ester Formula: C20H24N3O4+ MolecularWeight: 370.42226

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NC=C(C=C1)C(C[NH+]2CCCCC2)OC(=O)C3=CC=C(C=C3)[N+](=O)[O-]

Isomeric SMILES

CC1=NC=C(C=C1)[C@H](C[NH+]2CCCCC2)OC(=O)C3=CC=C(C=C3)[N+](=O)[O-]

InChI

InChI=1S/C20H23N3O4/c1-15-5-6-17(13-21-15)19(14-22-11-3-2-4-12-22)27-20(24)16-7-9-18(10-8-16)23(25)26/h5-10,13,19H,2-4,11-12,14H2,1H3/p+1/t19-/m0/s1