4-[(1S)-2-azaniumyl-1-[bis(2-methylpropyl)azaniumyl]ethyl]-2-nitro-phenolate

Systemtic Name: 4-[(1S)-2-azaniumyl-1-[bis(2-methylpropyl)azaniumyl]ethyl]-2-nitro-phenolate Openeye Name: 4-[(1S)-2-azaniumyl-1-(diisobutylammonio)ethyl]-2-nitro-phenolate CAS Name: 4-[(1S)-2-ammonio-1-[bis(2-methylpropyl)ammonio]ethyl]-2-nitrophenolate IUPAC Name: 4-[(1S)-2-azaniumyl-1-[bis(2-methylpropyl)azaniumyl]ethyl]-2-nitrophenolate Traditional Name: 4-[(1S)-2-ammonio-1-(diisobutylammonio)ethyl]-2-nitro-phenolate Formula: C16H28N3O3+ MolecularWeight: 310.41182

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C16H27N3O3/c1-11(2)9-18(10-12(3)4)15(8-17)13-5-6-16(20)14(7-13)19(21)22/h5-7,11-12,15,20H,8-10,17H2,1-4H3/p+1/t15-/m1/s1