methyl 2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]-5-nitro-benzoate

Systemtic Name: methyl 2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]-5-nitro-benzoate Openeye Name: methyl 2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]-5-nitro-benzoate CAS Name: 2-[4-[(2,5-dimethoxyphenyl)methyl]-1-piperazin-4-iumyl]-5-nitrobenzoic acid methyl ester IUPAC Name: methyl 2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]-5-nitrobenzoate Traditional Name: 2-[4-(2,5-dimethoxybenzyl)piperazin-4-ium-1-yl]-5-nitro-benzoic acid methyl ester Formula: C21H26N3O6+ MolecularWeight: 416.44764

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=C(C=C1)OC)C[NH+]2CCN(CC2)C3=C(C=C(C=C3)[N+](=O)[O-])C(=O)OC

Isomeric SMILES

COC1=CC(=C(C=C1)OC)C[NH+]2CCN(CC2)C3=C(C=C(C=C3)[N+](=O)[O-])C(=O)OC

InChI

InChI=1S/C21H25N3O6/c1-28-17-5-7-20(29-2)15(12-17)14-22-8-10-23(11-9-22)19-6-4-16(24(26)27)13-18(19)21(25)30-3/h4-7,12-13H,8-11,14H2,1-3H3/p+1