methyl 3-nitro-4-[[1-(phenylmethyl)piperidin-1-ium-4-yl]amino]benzoate

Systemtic Name: methyl 3-nitro-4-[[1-(phenylmethyl)piperidin-1-ium-4-yl]amino]benzoate Openeye Name: methyl 4-[(1-benzylpiperidin-1-ium-4-yl)amino]-3-nitro-benzoate CAS Name: 3-nitro-4-[[1-(phenylmethyl)-4-piperidin-1-iumyl]amino]benzoic acid methyl ester IUPAC Name: methyl 4-[(1-benzylpiperidin-1-ium-4-yl)amino]-3-nitrobenzoate Traditional Name: 4-[(1-benzylpiperidin-1-ium-4-yl)amino]-3-nitro-benzoic acid methyl ester Formula: C20H24N3O4+ MolecularWeight: 370.42226

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=C(C=C1)NC2CC[NH+](CC2)CC3=CC=CC=C3)[N+](=O)[O-]

Isomeric SMILES

COC(=O)C1=CC(=C(C=C1)NC2CC[NH+](CC2)CC3=CC=CC=C3)[N+](=O)[O-]

InChI

InChI=1S/C20H23N3O4/c1-27-20(24)16-7-8-18(19(13-16)23(25)26)21-17-9-11-22(12-10-17)14-15-5-3-2-4-6-15/h2-8,13,17,21H,9-12,14H2,1H3/p+1