Molecule ID: 6957646

IUPAC Name: 2-[(2R,3R)-3-acetyloxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]ethyl-dimethylazanium

Description: The molecule is an ammonium ion resulting from the protonation of the nitrogen of the dimethylaminoethyl substituent of ent-diltiazem. The major species at pH 7.3. It has a role as a potassium channel blocker. It is a conjugate acid of an ent-diltiazem. It is an enantiomer of a diltiazem(1+).

SMILES: COc1ccc([C@H]2Sc3ccccc3N(CC[NH+](C)C)C(=O)[C@H]2OC(C)=O)cc1

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

InChI: InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3/p+1/t20-,21+/m0/s1

Molecular Properties:
- Polar Surface Area: 85.6 Ų
- LogP: 3.1