Molecule ID: 76962958

IUPAC Name: azanium;2-[(4S)-4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl]quinoline-3-carboxylate

Description: The molecule is an ammonium salt resulting from the formal reaction of the carboxy group of (S)-imazaquin with 1 mol eq. of ammonia. It contains a (S)-imazaquin(1-). It is an enantiomer of a (R)-imazaquin-ammonium.

SMILES: CC(C)[C@]1(C)NC(c2nc3ccccc3cc2C(=O)O)=NC1=O.N

SELFIES: [C][C][Branch1][C][C][C@][Branch1][C][C][N][C][Branch2][Ring1][Ring2][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][O][=N][C][Ring2][Ring1][Ring1][=O].[N]

InChI: InChI=1S/C17H17N3O3.H3N/c1-9(2)17(3)16(23)19-14(20-17)13-11(15(21)22)8-10-6-4-5-7-12(10)18-13;/h4-9H,1-3H3,(H,21,22)(H,19,20,23);1H3/t17-;/m0./s1

Molecular Properties:
- Polar Surface Area: 95.5 Ų
- LogP: nan