2-(3,4-dimethoxyphenyl)-2-(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}propyl)-1λ6,3λ6-dithiane-1,1,3,3-tetrone

• ChemBase ID: 127062
• Molecular Formular: C26H37NO8S2
• Molecular Mass: 555.70388
• Monoisotopic Mass: 555.19605915
• SMILES: CN(CCCC1(S(=O)(=O)CCCS1(=O)=O)c1cc(c(cc1)OC)OC)CCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)CCN(CCCC1(c2ccc(c(c2)OC)OC)S(=O)(=O)CCCS1(=O)=O)C
• InChI: InChI=1S/C26H37NO8S2/c1-27(15-12-20-8-10-22(32-2)24(18-20)34-4)14-6-13-26(36(28,29)16-7-17-37(26,30)31)21-9-11-23(33-3)25(19-21)35-5/h8-11,18-19H,6-7,12-17H2,1-5H3
• InChIKey: ZROUQTNYPCANTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dimethoxyphenyl)-2-(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}propyl)-1λ^6,3λ^6-dithiane-1,1,3,3-tetrone
• IUPAC Traditional name: tiapamil
• Synonyms: Dimeditiapramine

Database IDs

• CAS Number: 57010-31-8
• PubChem SID: 162221385
• PubChem CID: 42107
• Wikipedia Title: Dimeditiapramine

CALCULATED PROPERTIES

• H Acceptors: 9
• H Donor: 0
• LogD (pH = 5.5): 0.9758925
• LogD (pH = 7.4): 2.2531354
• Log P: 2.366853
• Molar Refractivity: 143.6471 cm^3
• Polarizability: 57.525932 Å^3
• Polar Surface Area: 108.44 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false