methyl 3-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]carbonyl-5-nitro-benzoate

Systemtic Name: methyl 3-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]carbonyl-5-nitro-benzoate Openeye Name: methyl 3-[4-(2-hydroxyethyl)piperazin-4-ium-1-carbonyl]-5-nitro-benzoate CAS Name: 3-[[4-(2-hydroxyethyl)-1-piperazin-4-iumyl]-oxomethyl]-5-nitrobenzoic acid methyl ester IUPAC Name: methyl 3-[4-(2-hydroxyethyl)piperazin-4-ium-1-carbonyl]-5-nitrobenzoate Traditional Name: 3-[4-(2-hydroxyethyl)piperazin-4-ium-1-carbonyl]-5-nitro-benzoic acid methyl ester Formula: C15H20N3O6+ MolecularWeight: 338.3358

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=CC(=C1)C(=O)N2CC[NH+](CC2)CCO)[N+](=O)[O-]

Isomeric SMILES

COC(=O)C1=CC(=CC(=C1)C(=O)N2CC[NH+](CC2)CCO)[N+](=O)[O-]

InChI

InChI=1S/C15H19N3O6/c1-24-15(21)12-8-11(9-13(10-12)18(22)23)14(20)17-4-2-16(3-5-17)6-7-19/h8-10,19H,2-7H2,1H3/p+1