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

Systemtic Name: [1-(6-methylpyridin-1-ium-3-yl)-2-piperidin-1-ium-1-yl-ethyl] 4-nitrobenzoate Openeye Name: [1-(6-methylpyridin-1-ium-3-yl)-2-piperidin-1-ium-1-yl-ethyl] 4-nitrobenzoate CAS Name: 4-nitrobenzoic acid [1-(6-methyl-3-pyridin-1-iumyl)-2-(1-piperidin-1-iumyl)ethyl] ester IUPAC Name: [1-(6-methylpyridin-1-ium-3-yl)-2-piperidin-1-ium-1-ylethyl] 4-nitrobenzoate Traditional Name: 4-nitrobenzoic acid [1-(6-methylpyridin-1-ium-3-yl)-2-piperidin-1-ium-1-yl-ethyl] ester Formula: C20H25N3O4+2 MolecularWeight: 371.4302

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

CC1=[NH+]C=C(C=C1)C(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+2