2-[2,6-dimethyl-4-(3-nitrophenyl)-5-(2-propoxyethoxycarbonyl)-1,4-dihydropyridine-3-carbonyl]oxyethyl-(3,3-diphenylpropyl)-methylazanium chloride

C38H46ClN3O7 — CID 10604667

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

2-[2,6-dimethyl-4-(3-nitrophenyl)-5-(2-propoxyethoxycarbonyl)-1,4-dihydropyridine-3-carbonyl]oxyethyl-(3,3-diphenylpropyl)-methylazanium chloride (PubChem CID 10604667) has the molecular formula C38H46ClN3O7 and a molecular weight of 692.25 g/mol. Its IUPAC name is 2-[2,6-dimethyl-4-(3-nitrophenyl)-5-(2-propoxyethoxycarbonyl)-1,4-dihydropyridine-3-carbonyl]oxyethyl-(3,3-diphenylpropyl)-methylazanium chloride.

Molecular Properties

• Compound Name: 2-[2,6-dimethyl-4-(3-nitrophenyl)-5-(2-propoxyethoxycarbonyl)-1,4-dihydropyridine-3-carbonyl]oxyethyl-(3,3-diphenylpropyl)-methylazanium chloride
• PubChem CID: 10604667
• Molecular Formula: C38H46ClN3O7
• Molecular Weight: 692.25 g/mol
• Exact Mass: 691.30
• IUPAC Name: 2-[2,6-dimethyl-4-(3-nitrophenyl)-5-(2-propoxyethoxycarbonyl)-1,4-dihydropyridine-3-carbonyl]oxyethyl-(3,3-diphenylpropyl)-methylazanium chloride
• SMILES: CCCOCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC[NH+](C)CCC(c2ccccc2)c2ccccc2)C1c1cccc([N+](=O)[O-])c1.[Cl-]
• InChI: InChI=1S/C38H45N3O7.ClH/c1-5-22-46-24-25-48-38(43)35-28(3)39-27(2)34(36(35)31-17-12-18-32(26-31)41(44)45)37(42)47-23-21-40(4)20-19-33(29-13-8-6-9-14-29)30-15-10-7-11-16-30;/h6-18,26,33,36,39H,5,19-25H2,1-4H3;1H
• InChIKey: XKNDJVHOUJCSBG-UHFFFAOYSA-N
• XLogP: 2.08
• TPSA: 121.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	692.25
LogP ≤ 5	2.08
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-4-(3-nitrophenyl)-5-(2-propoxyethoxycarbonyl)-1,4-dihydropyridine-3-carbonyl]oxyethyl-(3,3-diphenylpropyl)-methylazanium chloride?

The IUPAC name of 2-[2,6-dimethyl-4-(3-nitrophenyl)-5-(2-propoxyethoxycarbonyl)-1,4-dihydropyridine-3-carbonyl]oxyethyl-(3,3-diphenylpropyl)-methylazanium chloride (CID 10604667) is 2-[2,6-dimethyl-4-(3-nitrophenyl)-5-(2-propoxyethoxycarbonyl)-1,4-dihydropyridine-3-carbonyl]oxyethyl-(3,3-diphenylpropyl)-methylazanium chloride.

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

The canonical SMILES for 2-[2,6-dimethyl-4-(3-nitrophenyl)-5-(2-propoxyethoxycarbonyl)-1,4-dihydropyridine-3-carbonyl]oxyethyl-(3,3-diphenylpropyl)-methylazanium chloride is CCCOCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC[NH+](C)CCC(c2ccccc2)c2ccccc2)C1c1cccc([N+](=O)[O-])c1.[Cl-].

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

The InChIKey is XKNDJVHOUJCSBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45N3O7.ClH/c1-5-22-46-24-25-48-38(43)35-28(3)39-27(2)34(36(35)31-17-12-18-32(26-31)41(44)45)37(42)47-23-21-40(4)20-19-33(29-13-8-6-9-14-29)30-15-10-7-11-16-30;/h6-18,26,33,36,39H,5,19-25H2,1-4H3;1H.

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

2-[2,6-dimethyl-4-(3-nitrophenyl)-5-(2-propoxyethoxycarbonyl)-1,4-dihydropyridine-3-carbonyl]oxyethyl-(3,3-diphenylpropyl)-methylazanium chloride has a molecular weight of 692.25 g/mol, XLogP of 2.08, 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-4-(3-nitrophenyl)-5-(2-propoxyethoxycarbonyl)-1,4-dihydropyridine-3-carbonyl]oxyethyl-(3,3-diphenylpropyl)-methylazanium chloride is sourced from PubChem (CID 10604667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).