dihydrogen 3-{2-[4-(diphenylmethyl)piperazin-1-yl]ethyl} 5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate dichloride

• ChemBase ID: 287317
• Molecular Formular: C35H38Cl2N4O6--
• Molecular Mass: 681.60542
• Monoisotopic Mass: 680.21684032
• SMILES: C(OC(=O)C1=C(NC(=C(C1c1cccc(c1)[N+](=O)[O-])C(=O)OC)C)C)CN1CCN(C(c2ccccc2)c2ccccc2)CC1.[Cl-].[Cl-]
• Canonical SMILES: COC(=O)C1=C(C)NC(=C(C1c1cccc(c1)[N+](=O)[O-])C(=O)OCCN1CCN(CC1)C(c1ccccc1)c1ccccc1)C.[Cl-].[Cl-]
• InChI: InChI=1S/C35H38N4O6.2ClH/c1-24-30(34(40)44-3)32(28-15-10-16-29(23-28)39(42)43)31(25(2)36-24)35(41)45-22-21-37-17-19-38(20-18-37)33(26-11-6-4-7-12-26)27-13-8-5-9-14-27;;/h4-16,23,32-33,36H,17-22H2,1-3H3;2*1H/p-2
• InChIKey: JINNGBXKBDUGQT-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: dihydrogen 3-{2-[4-(diphenylmethyl)piperazin-1-yl]ethyl} 5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate dichloride
• IUPAC Traditional name: dihydrogen manidipine dichloride
• Synonyms: Manidipine dihydrochloride

Database IDs

• CAS Number: 89226-75-5
• MDL Number: MFCD00896434
• PubChem SID: 180672848
• PubChem CID: 57516056

CALCULATED PROPERTIES

• Acid pKa: 19.468227
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.5662723
• LogD (pH = 7.4): 4.3405566
• Log P: 5.189972
• Molar Refractivity: 174.1251 cm^3
• Polarizability: 66.449524 Å^3
• Polar Surface Area: 114.25 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%