4-[(1S)-2-azaniumyl-1-[(phenylmethyl)-propan-2-yl-azaniumyl]ethyl]-2-nitro-phenolate

Systemtic Name: 4-[(1S)-2-azaniumyl-1-[(phenylmethyl)-propan-2-yl-azaniumyl]ethyl]-2-nitro-phenolate Openeye Name: 4-[(1S)-2-azaniumyl-1-[benzyl(isopropyl)ammonio]ethyl]-2-nitro-phenolate CAS Name: 4-[(1S)-2-ammonio-1-[(phenylmethyl)-propan-2-ylammonio]ethyl]-2-nitrophenolate IUPAC Name: 4-[(1S)-2-azaniumyl-1-[benzyl(propan-2-yl)azaniumyl]ethyl]-2-nitrophenolate Traditional Name: 4-[(1S)-2-ammonio-1-[benzyl(isopropyl)ammonio]ethyl]-2-nitro-phenolate Formula: C18H24N3O3+ MolecularWeight: 330.40146

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)[NH+](CC1=CC=CC=C1)C(C[NH3+])C2=CC(=C(C=C2)[O-])[N+](=O)[O-]

Isomeric SMILES

CC(C)[NH+](CC1=CC=CC=C1)[C@H](C[NH3+])C2=CC(=C(C=C2)[O-])[N+](=O)[O-]

InChI

InChI=1S/C18H23N3O3/c1-13(2)20(12-14-6-4-3-5-7-14)17(11-19)15-8-9-18(22)16(10-15)21(23)24/h3-10,13,17,22H,11-12,19H2,1-2H3/p+1/t17-/m1/s1