Molecule ID: 50909880

IUPAC Name: dicyclohexylazanium;(2S)-6-(2,4-dinitroanilino)-2-[6-(2,4-dinitroanilino)hexanoylamino]hexanoate

Description: The molecule is an organoammonium salt where dicyclohexylammonium is the cation and alpha,N-(epsilon,N-DNP-aminocaproyl)-epsilon,N-DNP-L-lysinate is the counterion. It has a role as a hapten.

SMILES: C1CCC(NC2CCCCC2)CC1.O=C(O)[C@H](CCCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])N=C(O)CCCCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]

SELFIES: [C][C][C][C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][=N].[O][=C][Branch1][C][O][C@H1][Branch2][Ring1][#Branch2][C][C][C][C][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][N+1][=Branch1][C][=O][O-1][N][=C][Branch1][C][O][C][C][C][C][C][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][N+1][=Branch1][C][=O][O-1]

InChI: InChI=1S/C24H29N7O11.C12H23N/c32-23(7-2-1-4-12-25-18-10-8-16(28(35)36)14-21(18)30(39)40)27-20(24(33)34)6-3-5-13-26-19-11-9-17(29(37)38)15-22(19)31(41)42;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h8-11,14-15,20,25-26H,1-7,12-13H2,(H,27,32)(H,33,34);11-13H,1-10H2/t20-;/m0./s1

Molecular Properties:
- Polar Surface Area: 293.0 Ų
- LogP: nan