3,3-diphenylpropyl-[2-[5-methoxycarbonyl-2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carbonyl]oxy-2-methylpropyl]-methylazanium chloride

C36H42ClN3O6 — CID 10651815

About 3,3-diphenylpropyl-[2-[5-methoxycarbonyl-2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carbonyl]oxy-2-methylpropyl]-methylazanium chloride

3,3-diphenylpropyl-[2-[5-methoxycarbonyl-2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carbonyl]oxy-2-methylpropyl]-methylazanium chloride (PubChem CID 10651815) has the molecular formula C36H42ClN3O6 and a molecular weight of 648.20 g/mol. Its IUPAC name is 3,3-diphenylpropyl-[2-[5-methoxycarbonyl-2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carbonyl]oxy-2-methylpropyl]-methylazanium chloride.

Molecular Properties

• Compound Name: 3,3-diphenylpropyl-[2-[5-methoxycarbonyl-2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carbonyl]oxy-2-methylpropyl]-methylazanium chloride
• PubChem CID: 10651815
• Molecular Formula: C36H42ClN3O6
• Molecular Weight: 648.20 g/mol
• Exact Mass: 647.28
• IUPAC Name: 3,3-diphenylpropyl-[2-[5-methoxycarbonyl-2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carbonyl]oxy-2-methylpropyl]-methylazanium chloride
• SMILES: COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)(C)C[NH+](C)CCC(c2ccccc2)c2ccccc2)C1c1ccc([N+](=O)[O-])cc1.[Cl-]
• InChI: InChI=1S/C36H41N3O6.ClH/c1-24-31(34(40)44-6)33(28-17-19-29(20-18-28)39(42)43)32(25(2)37-24)35(41)45-36(3,4)23-38(5)22-21-30(26-13-9-7-10-14-26)27-15-11-8-12-16-27;/h7-20,30,33,37H,21-23H2,1-6H3;1H
• InChIKey: SQQDSAGOXFOGON-UHFFFAOYSA-N
• XLogP: 2.07
• TPSA: 112.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.20
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,3-diphenylpropyl-[2-[5-methoxycarbonyl-2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carbonyl]oxy-2-methylpropyl]-methylazanium chloride?

The IUPAC name of 3,3-diphenylpropyl-[2-[5-methoxycarbonyl-2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carbonyl]oxy-2-methylpropyl]-methylazanium chloride (CID 10651815) is 3,3-diphenylpropyl-[2-[5-methoxycarbonyl-2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carbonyl]oxy-2-methylpropyl]-methylazanium chloride.

What is the SMILES notation for 3,3-diphenylpropyl-[2-[5-methoxycarbonyl-2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carbonyl]oxy-2-methylpropyl]-methylazanium chloride?

The canonical SMILES for 3,3-diphenylpropyl-[2-[5-methoxycarbonyl-2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carbonyl]oxy-2-methylpropyl]-methylazanium chloride is COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)(C)C[NH+](C)CCC(c2ccccc2)c2ccccc2)C1c1ccc([N+](=O)[O-])cc1.[Cl-].

What is the InChIKey of 3,3-diphenylpropyl-[2-[5-methoxycarbonyl-2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carbonyl]oxy-2-methylpropyl]-methylazanium chloride?

The InChIKey is SQQDSAGOXFOGON-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N3O6.ClH/c1-24-31(34(40)44-6)33(28-17-19-29(20-18-28)39(42)43)32(25(2)37-24)35(41)45-36(3,4)23-38(5)22-21-30(26-13-9-7-10-14-26)27-15-11-8-12-16-27;/h7-20,30,33,37H,21-23H2,1-6H3;1H.

What are the key properties of 3,3-diphenylpropyl-[2-[5-methoxycarbonyl-2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carbonyl]oxy-2-methylpropyl]-methylazanium chloride?

3,3-diphenylpropyl-[2-[5-methoxycarbonyl-2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carbonyl]oxy-2-methylpropyl]-methylazanium chloride has a molecular weight of 648.20 g/mol, XLogP of 2.07, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-diphenylpropyl-[2-[5-methoxycarbonyl-2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carbonyl]oxy-2-methylpropyl]-methylazanium chloride is sourced from PubChem (CID 10651815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).