Molecule ID: 11080426

IUPAC Name: [(1S)-3-[5-[(2S)-2-amino-2-carboxyethyl]-1H-imidazol-2-yl]-1-carboxypropyl]-trimethylazanium

Description: The molecule is a quaternary ammonium ion consisting of L-histidine with a 3-(trimethylammonio)-3-carboxypropyl group at the 2-position of the the imidazole ring. It is a conjugate acid of a diphthinate.

SMILES: C[N+](C)(C)[C@@H](CCc1ncc(C[C@H](N)C(=O)O)[nH]1)C(=O)O

SELFIES: [C][N+1][Branch1][C][C][Branch1][C][C][C@@H1][Branch2][Ring1][=Branch1][C][C][C][=N][C][=C][Branch1][O][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][NH1][Ring1][O][C][=Branch1][C][=O][O]

InChI: InChI=1S/C13H22N4O4/c1-17(2,3)10(13(20)21)4-5-11-15-7-8(16-11)6-9(14)12(18)19/h7,9-10H,4-6,14H2,1-3H3,(H2-,15,16,18,19,20,21)/p+1/t9-,10-/m0/s1

Molecular Properties:
- Polar Surface Area: 129.0 Ų
- LogP: -2.9