Molecule ID: 46936613

IUPAC Name: [(2S)-1-amino-4-[5-[(2S)-2-amino-2-carboxyethyl]-1H-imidazol-2-yl]-1-oxobutan-2-yl]-trimethylazanium

Description: The molecule is a quaternary ammonium ion that is the derivative of L-histidine having a 4-amino-4-oxo-3-(trimethylammonio)butyl group at the 2-position of the imidazole ring. It is a tautomer of a diphthamide zwitterion.

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

InChI: InChI=1S/C13H23N5O3/c1-18(2,3)10(12(15)19)4-5-11-16-7-8(17-11)6-9(14)13(20)21/h7,9-10H,4-6,14H2,1-3H3,(H3-,15,16,17,19,20,21)/p+1/t9-,10-/m0/s1

Molecular Properties:
- Polar Surface Area: 135.0 Ų
- LogP: -3.5