2-[4-[3-(3-methylimidazol-3-ium-1-yl)propylamino]-3-nitro-phenoxy]ethanol; methyl sulfate

Systemtic Name: 2-[4-[3-(3-methylimidazol-3-ium-1-yl)propylamino]-3-nitro-phenoxy]ethanol; methyl sulfate Openeye Name: 2-[4-[3-(3-methylimidazol-3-ium-1-yl)propylamino]-3-nitro-phenoxy]ethanol; methyl sulfate CAS Name: 2-[4-[3-(3-methyl-1-imidazol-3-iumyl)propylamino]-3-nitrophenoxy]ethanol; methyl sulfate IUPAC Name: 2-[4-[3-(3-methylimidazol-3-ium-1-yl)propylamino]-3-nitrophenoxy]ethanol; methyl sulfate Traditional Name: 2-[4-[3-(3-methylimidazol-3-ium-1-yl)propylamino]-3-nitro-phenoxy]ethanol; methyl sulfate Formula: C16H24N4O8S MolecularWeight: 432.44876

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Descriptors Computed from Structure

Canonical SMILES:

C[N+]1=CN(C=C1)CCCNC2=C(C=C(C=C2)OCCO)[N+](=O)[O-].COS(=O)(=O)[O-]

Isomeric SMILES

C[N+]1=CN(C=C1)CCCNC2=C(C=C(C=C2)OCCO)[N+](=O)[O-].COS(=O)(=O)[O-]

InChI

InChI=1S/C15H21N4O4.CH4O4S/c1-17-7-8-18(12-17)6-2-5-16-14-4-3-13(23-10-9-20)11-15(14)19(21)22;1-5-6(2,3)4/h3-4,7-8,11-12,16,20H,2,5-6,9-10H2,1H3;1H3,(H,2,3,4)/q+1;/p-1