Molecule ID: 46224542

IUPAC Name: nan

Description: The molecule is a C-nitro compound that is the 4-({5-[(2-aminoethyl)amino]-2,4-dinitrophenyl}amino) derivative of TEMPO (PDB entry: 1BAF). It has a role as an epitope. It is an aminopiperidine, a C-nitro compound and a member of aminoxyls. It derives from a TEMPO.

SMILES: CC1(C)CC(Nc2cc(NCCN)c([N+](=O)[O-])cc2[N+](=O)[O-])CC(C)(C)N1[O]

SELFIES: [C][C][Branch1][C][C][C][C][Branch2][Ring1][N][N][C][=C][C][Branch1][Branch1][N][C][C][N][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=N][N+1][=Branch1][C][=O][O-1][C][C][Branch1][C][C][Branch1][C][C][N][Ring2][Ring1][#Branch2][OH0]

InChI: InChI=1S/C17H27N6O5/c1-16(2)9-11(10-17(3,4)23(16)28)20-13-7-12(19-6-5-18)14(21(24)25)8-15(13)22(26)27/h7-8,11,19-20H,5-6,9-10,18H2,1-4H3

Molecular Properties:
- Polar Surface Area: 146.0 Ų
- LogP: 3.0