Molecule ID: 40466966

IUPAC Name: [(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl-[3-(7,8-dimethoxy-4-oxo-2,5-dihydro-1H-3-benzazepin-3-yl)propyl]-methylazanium

Description: The molecule is an organic cation obtained by protonation of the tertiary amino group of ivabradine. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an ivabradine.

SMILES: COc1cc2c(cc1OC)CC(=O)N(CCC[NH+](C)C[C@H]1Cc3cc(OC)c(OC)cc31)CC2

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

InChI: InChI=1S/C27H36N2O5/c1-28(17-21-11-20-14-25(33-4)26(34-5)16-22(20)21)8-6-9-29-10-7-18-12-23(31-2)24(32-3)13-19(18)15-27(29)30/h12-14,16,21H,6-11,15,17H2,1-5H3/p+1/t21-/m1/s1

Molecular Properties:
- Polar Surface Area: 61.7 Ų
- LogP: 2.4