methyl 4-(4-methylpiperazin-4-ium-1-yl)-3-nitro-benzoate chloride

Systemtic Name: methyl 4-(4-methylpiperazin-4-ium-1-yl)-3-nitro-benzoate chloride Openeye Name: methyl 4-(4-methylpiperazin-4-ium-1-yl)-3-nitro-benzoate chloride CAS Name: 4-(4-methyl-1-piperazin-4-iumyl)-3-nitrobenzoic acid methyl ester chloride IUPAC Name: methyl 4-(4-methylpiperazin-4-ium-1-yl)-3-nitrobenzoate chloride Traditional Name: 4-(4-methylpiperazin-4-ium-1-yl)-3-nitro-benzoic acid methyl ester chloride Formula: C13H18ClN3O4 MolecularWeight: 315.75272

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+]1CCN(CC1)C2=C(C=C(C=C2)C(=O)OC)[N+](=O)[O-].[Cl-]

Isomeric SMILES

C[NH+]1CCN(CC1)C2=C(C=C(C=C2)C(=O)OC)[N+](=O)[O-].[Cl-]

InChI

InChI=1S/C13H17N3O4.ClH/c1-14-5-7-15(8-6-14)11-4-3-10(13(17)20-2)9-12(11)16(18)19;/h3-4,9H,5-8H2,1-2H3;1H