Molecule ID: 9960605

IUPAC Name: butyl 4-aminobenzoate;2,4,6-trinitrophenol

Description: The molecule is an organoammonium salt resulting from the formal reaction of butamben with 0.5 mol eq. of picric acid. It has a role as a local anaesthetic. It contains a picrate anion, a butamben and a butamben(1+).

SMILES: CCCCOC(=O)c1ccc(N)cc1.CCCCOC(=O)c1ccc(N)cc1.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1

SELFIES: [C][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1].[C][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1].[O][=N+1][Branch1][C][O-1][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Branch1][C][O][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=N]

InChI: InChI=1S/2C11H15NO2.C6H3N3O7/c2*1-2-3-8-14-11(13)9-4-6-10(12)7-5-9;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h2*4-7H,2-3,8,12H2,1H3;1-2,10H

Molecular Properties:
- Polar Surface Area: 262.0 Ų
- LogP: nan