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

C42H54ClN3O7 — CID 10652623

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

[2-[2,6-dimethyl-5-(2-methyl-1-propoxypropan-2-yl)oxycarbonyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carbonyl]oxy-2-methylpropyl]-(3,3-diphenylpropyl)-methylazanium chloride (PubChem CID 10652623) has the molecular formula C42H54ClN3O7 and a molecular weight of 748.36 g/mol. Its IUPAC name is [2-[2,6-dimethyl-5-(2-methyl-1-propoxypropan-2-yl)oxycarbonyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carbonyl]oxy-2-methylpropyl]-(3,3-diphenylpropyl)-methylazanium chloride.

Molecular Properties

• Compound Name: [2-[2,6-dimethyl-5-(2-methyl-1-propoxypropan-2-yl)oxycarbonyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carbonyl]oxy-2-methylpropyl]-(3,3-diphenylpropyl)-methylazanium chloride
• PubChem CID: 10652623
• Molecular Formula: C42H54ClN3O7
• Molecular Weight: 748.36 g/mol
• Exact Mass: 747.37
• IUPAC Name: [2-[2,6-dimethyl-5-(2-methyl-1-propoxypropan-2-yl)oxycarbonyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carbonyl]oxy-2-methylpropyl]-(3,3-diphenylpropyl)-methylazanium chloride
• SMILES: CCCOCC(C)(C)OC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)(C)C[NH+](C)CCC(c2ccccc2)c2ccccc2)C1c1cccc([N+](=O)[O-])c1.[Cl-]
• InChI: InChI=1S/C42H53N3O7.ClH/c1-9-25-50-28-42(6,7)52-40(47)37-30(3)43-29(2)36(38(37)33-21-16-22-34(26-33)45(48)49)39(46)51-41(4,5)27-44(8)24-23-35(31-17-12-10-13-18-31)32-19-14-11-15-20-32;/h10-22,26,35,38,43H,9,23-25,27-28H2,1-8H3;1H
• InChIKey: OXSSNBRCDJPIMV-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 121.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	748.36
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 [2-[2,6-dimethyl-5-(2-methyl-1-propoxypropan-2-yl)oxycarbonyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carbonyl]oxy-2-methylpropyl]-(3,3-diphenylpropyl)-methylazanium chloride?

The IUPAC name of [2-[2,6-dimethyl-5-(2-methyl-1-propoxypropan-2-yl)oxycarbonyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carbonyl]oxy-2-methylpropyl]-(3,3-diphenylpropyl)-methylazanium chloride (CID 10652623) is [2-[2,6-dimethyl-5-(2-methyl-1-propoxypropan-2-yl)oxycarbonyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carbonyl]oxy-2-methylpropyl]-(3,3-diphenylpropyl)-methylazanium chloride.

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

The canonical SMILES for [2-[2,6-dimethyl-5-(2-methyl-1-propoxypropan-2-yl)oxycarbonyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carbonyl]oxy-2-methylpropyl]-(3,3-diphenylpropyl)-methylazanium chloride is CCCOCC(C)(C)OC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)(C)C[NH+](C)CCC(c2ccccc2)c2ccccc2)C1c1cccc([N+](=O)[O-])c1.[Cl-].

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

The InChIKey is OXSSNBRCDJPIMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H53N3O7.ClH/c1-9-25-50-28-42(6,7)52-40(47)37-30(3)43-29(2)36(38(37)33-21-16-22-34(26-33)45(48)49)39(46)51-41(4,5)27-44(8)24-23-35(31-17-12-10-13-18-31)32-19-14-11-15-20-32;/h10-22,26,35,38,43H,9,23-25,27-28H2,1-8H3;1H.

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

[2-[2,6-dimethyl-5-(2-methyl-1-propoxypropan-2-yl)oxycarbonyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carbonyl]oxy-2-methylpropyl]-(3,3-diphenylpropyl)-methylazanium chloride has a molecular weight of 748.36 g/mol, XLogP of 3.64, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2,6-dimethyl-5-(2-methyl-1-propoxypropan-2-yl)oxycarbonyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carbonyl]oxy-2-methylpropyl]-(3,3-diphenylpropyl)-methylazanium chloride is sourced from PubChem (CID 10652623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).