4-[(1S)-2-azaniumyl-1-[butyl(methyl)azaniumyl]ethyl]-2-nitro-phenolate

Systemtic Name: 4-[(1S)-2-azaniumyl-1-[butyl(methyl)azaniumyl]ethyl]-2-nitro-phenolate Openeye Name: 4-[(1S)-2-azaniumyl-1-[butyl(methyl)ammonio]ethyl]-2-nitro-phenolate CAS Name: 4-[(1S)-2-ammonio-1-[butyl(methyl)ammonio]ethyl]-2-nitrophenolate IUPAC Name: 4-[(1S)-2-azaniumyl-1-[butyl(methyl)azaniumyl]ethyl]-2-nitrophenolate Traditional Name: 4-[(1S)-2-ammonio-1-[butyl(methyl)ammonio]ethyl]-2-nitro-phenolate Formula: C13H22N3O3+ MolecularWeight: 268.33208

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Descriptors Computed from Structure

Canonical SMILES:

CCCC[NH+](C)C(C[NH3+])C1=CC(=C(C=C1)[O-])[N+](=O)[O-]

Isomeric SMILES

CCCC[NH+](C)[C@H](C[NH3+])C1=CC(=C(C=C1)[O-])[N+](=O)[O-]

InChI

InChI=1S/C13H21N3O3/c1-3-4-7-15(2)12(9-14)10-5-6-13(17)11(8-10)16(18)19/h5-6,8,12,17H,3-4,7,9,14H2,1-2H3/p+1/t12-/m1/s1