Molecule ID: 129900397

IUPAC Name: 4-methyl-5-[[(2S)-2-methyl-1,4-diazepan-4-ium-1-yl]sulfonyl]isoquinolin-2-ium

Description: The molecule is a ammonium ion obtained by protonation of the secondary and quinoline nitrogens of (S)-2-methyl-1-(4-methylisoquinoline-5-sulfonyl)-1,4-diazepane. It is a conjugate acid of a (S)-2-methyl-1-(4-methylisoquinoline-5-sulfonyl)-1,4-diazepane.

SMILES: Cc1c[nH+]cc2cccc(S(=O)(=O)N3CCC[NH2+]C[C@@H]3C)c12

SELFIES: [C][C][=C][NH1+1][=C][C][=C][C][=C][C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][NH2+1][C][C@@H1][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch1][Ring1][P]

InChI: InChI=1S/C16H21N3O2S/c1-12-9-18-11-14-5-3-6-15(16(12)14)22(20,21)19-8-4-7-17-10-13(19)2/h3,5-6,9,11,13,17H,4,7-8,10H2,1-2H3/p+2/t13-/m0/s1

Molecular Properties:
- Polar Surface Area: 76.5 Ų
- LogP: 1.9