benzenesulfonic acid 3-ethyl 5-methyl 2-[(2-aminoethoxy)methyl]-6-methyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate

• ChemBase ID: 255445
• Molecular Formular: C26H32N2O8S
• Molecular Mass: 532.60588
• Monoisotopic Mass: 532.18793699
• SMILES: C1(=C(NC(=C(C1c1ccccc1)C(=O)OCC)COCCN)C)C(=O)OC.S(=O)(=O)(c1ccccc1)O
• Canonical SMILES: OS(=O)(=O)c1ccccc1.NCCOCC1=C(C(=O)OCC)C(C(=C(N1)C)C(=O)OC)c1ccccc1
• InChI: InChI=1S/C20H26N2O5.C6H6O3S/c1-4-27-20(24)18-15(12-26-11-10-21)22-13(2)16(19(23)25-3)17(18)14-8-6-5-7-9-14;7-10(8,9)6-4-2-1-3-5-6/h5-9,17,22H,4,10-12,21H2,1-3H3;1-5H,(H,7,8,9)
• InChIKey: MBQQCGLTQLNOHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzenesulfonic acid 3-ethyl 5-methyl 2-[(2-aminoethoxy)methyl]-6-methyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
• IUPAC Traditional name: benzenesulfonic acid 3-ethyl 5-methyl 2-[(2-aminoethoxy)methyl]-6-methyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
• Synonyms: 3-ethyl 5-methyl 2-[(2-aminoethoxy)methyl]-6-methyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate benzenesulfonate

Database IDs

• MDL Number: MFCD09971580
• PubChem SID: 164311355
• PubChem CID: 43810581

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.97364
• LogD (pH = 7.4): -0.9757273
• Log P: 1.0315508
• Molar Refractivity: 103.8333 cm^3
• Polarizability: 39.794716 Å^3
• Polar Surface Area: 99.88 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.0

Product Information

• Purity: 95%