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

C38H46ClN3O6 — CID 10794615

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

[2-[2,6-dimethyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonyl-1,4-dihydropyridine-3-carbonyl]oxy-2-methylpropyl]-(3,3-diphenylpropyl)-methylazanium chloride (PubChem CID 10794615) has the molecular formula C38H46ClN3O6 and a molecular weight of 676.25 g/mol. Its IUPAC name is [2-[2,6-dimethyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonyl-1,4-dihydropyridine-3-carbonyl]oxy-2-methylpropyl]-(3,3-diphenylpropyl)-methylazanium chloride.

Molecular Properties

• Compound Name: [2-[2,6-dimethyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonyl-1,4-dihydropyridine-3-carbonyl]oxy-2-methylpropyl]-(3,3-diphenylpropyl)-methylazanium chloride
• PubChem CID: 10794615
• Molecular Formula: C38H46ClN3O6
• Molecular Weight: 676.25 g/mol
• Exact Mass: 675.31
• IUPAC Name: [2-[2,6-dimethyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonyl-1,4-dihydropyridine-3-carbonyl]oxy-2-methylpropyl]-(3,3-diphenylpropyl)-methylazanium chloride
• SMILES: CC1=C(C(=O)OC(C)C)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OC(C)(C)C[NH+](C)CCC(c2ccccc2)c2ccccc2)=C(C)N1.[Cl-]
• InChI: InChI=1S/C38H45N3O6.ClH/c1-25(2)46-36(42)33-26(3)39-27(4)34(35(33)30-19-14-20-31(23-30)41(44)45)37(43)47-38(5,6)24-40(7)22-21-32(28-15-10-8-11-16-28)29-17-12-9-13-18-29;/h8-20,23,25,32,35,39H,21-22,24H2,1-7H3;1H
• InChIKey: MARBEPPPPBAOII-UHFFFAOYSA-N
• XLogP: 2.84
• TPSA: 112.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	676.25
LogP ≤ 5	2.84
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 [2-[2,6-dimethyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonyl-1,4-dihydropyridine-3-carbonyl]oxy-2-methylpropyl]-(3,3-diphenylpropyl)-methylazanium chloride?

The IUPAC name of [2-[2,6-dimethyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonyl-1,4-dihydropyridine-3-carbonyl]oxy-2-methylpropyl]-(3,3-diphenylpropyl)-methylazanium chloride (CID 10794615) is [2-[2,6-dimethyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonyl-1,4-dihydropyridine-3-carbonyl]oxy-2-methylpropyl]-(3,3-diphenylpropyl)-methylazanium chloride.

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

The canonical SMILES for [2-[2,6-dimethyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonyl-1,4-dihydropyridine-3-carbonyl]oxy-2-methylpropyl]-(3,3-diphenylpropyl)-methylazanium chloride is CC1=C(C(=O)OC(C)C)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OC(C)(C)C[NH+](C)CCC(c2ccccc2)c2ccccc2)=C(C)N1.[Cl-].

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

The InChIKey is MARBEPPPPBAOII-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45N3O6.ClH/c1-25(2)46-36(42)33-26(3)39-27(4)34(35(33)30-19-14-20-31(23-30)41(44)45)37(43)47-38(5,6)24-40(7)22-21-32(28-15-10-8-11-16-28)29-17-12-9-13-18-29;/h8-20,23,25,32,35,39H,21-22,24H2,1-7H3;1H.

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

[2-[2,6-dimethyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonyl-1,4-dihydropyridine-3-carbonyl]oxy-2-methylpropyl]-(3,3-diphenylpropyl)-methylazanium chloride has a molecular weight of 676.25 g/mol, XLogP of 2.84, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2,6-dimethyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonyl-1,4-dihydropyridine-3-carbonyl]oxy-2-methylpropyl]-(3,3-diphenylpropyl)-methylazanium chloride is sourced from PubChem (CID 10794615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).