2-(3-methylimidazol-3-ium-1-yl)ethyl 2-[2-bromanylethanoyl(propyl)amino]-5-nitro-benzoate

Systemtic Name: 2-(3-methylimidazol-3-ium-1-yl)ethyl 2-[2-bromanylethanoyl(propyl)amino]-5-nitro-benzoate Openeye Name: 2-(3-methylimidazol-3-ium-1-yl)ethyl 2-[(2-bromoacetyl)-propyl-amino]-5-nitro-benzoate CAS Name: 2-[(2-bromo-1-oxoethyl)-propylamino]-5-nitrobenzoic acid 2-(3-methyl-1-imidazol-3-iumyl)ethyl ester IUPAC Name: 2-(3-methylimidazol-3-ium-1-yl)ethyl 2-[(2-bromoacetyl)-propylamino]-5-nitrobenzoate Traditional Name: 2-[(2-bromoacetyl)-propyl-amino]-5-nitro-benzoic acid 2-(3-methylimidazol-3-ium-1-yl)ethyl ester Formula: C18H22BrN4O5+ MolecularWeight: 454.29508

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Descriptors Computed from Structure

Canonical SMILES:

CCCN(C1=C(C=C(C=C1)[N+](=O)[O-])C(=O)OCCN2C=C[N+](=C2)C)C(=O)CBr

Isomeric SMILES

CCCN(C1=C(C=C(C=C1)[N+](=O)[O-])C(=O)OCCN2C=C[N+](=C2)C)C(=O)CBr

InChI

InChI=1S/C18H22BrN4O5/c1-3-6-22(17(24)12-19)16-5-4-14(23(26)27)11-15(16)18(25)28-10-9-21-8-7-20(2)13-21/h4-5,7-8,11,13H,3,6,9-10,12H2,1-2H3/q+1