methyl 3-nitro-2-[[4-(phenylmethyl)piperidin-1-ium-1-yl]methyl]benzoate

Systemtic Name: methyl 3-nitro-2-[[4-(phenylmethyl)piperidin-1-ium-1-yl]methyl]benzoate Openeye Name: methyl 2-[(4-benzylpiperidin-1-ium-1-yl)methyl]-3-nitro-benzoate CAS Name: 3-nitro-2-[[4-(phenylmethyl)-1-piperidin-1-iumyl]methyl]benzoic acid methyl ester IUPAC Name: methyl 2-[(4-benzylpiperidin-1-ium-1-yl)methyl]-3-nitrobenzoate Traditional Name: 2-[(4-benzylpiperidin-1-ium-1-yl)methyl]-3-nitro-benzoic acid methyl ester Formula: C21H25N2O4+ MolecularWeight: 369.4342

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(C(=CC=C1)[N+](=O)[O-])C[NH+]2CCC(CC2)CC3=CC=CC=C3

Isomeric SMILES

COC(=O)C1=C(C(=CC=C1)[N+](=O)[O-])C[NH+]2CCC(CC2)CC3=CC=CC=C3

InChI

InChI=1S/C21H24N2O4/c1-27-21(24)18-8-5-9-20(23(25)26)19(18)15-22-12-10-17(11-13-22)14-16-6-3-2-4-7-16/h2-9,17H,10-15H2,1H3/p+1