1-N,4-N-bis[4-[(1-propylpyridin-1-ium-4-yl)carbamoyl]phenyl]bicyclo[2.2.2]octane-1,4-dicarboxamide

C40H46N6O4+2 — CID 3042653

About 1-N,4-N-bis[4-[(1-propylpyridin-1-ium-4-yl)carbamoyl]phenyl]bicyclo[2.2.2]octane-1,4-dicarboxamide

1-N,4-N-bis[4-[(1-propylpyridin-1-ium-4-yl)carbamoyl]phenyl]bicyclo[2.2.2]octane-1,4-dicarboxamide (PubChem CID 3042653) has the molecular formula C40H46N6O4+2 and a molecular weight of 674.85 g/mol. Its IUPAC name is 1-N,4-N-bis[4-[(1-propylpyridin-1-ium-4-yl)carbamoyl]phenyl]bicyclo[2.2.2]octane-1,4-dicarboxamide.

Molecular Properties

• Compound Name: 1-N,4-N-bis[4-[(1-propylpyridin-1-ium-4-yl)carbamoyl]phenyl]bicyclo[2.2.2]octane-1,4-dicarboxamide
• PubChem CID: 3042653
• Molecular Formula: C40H46N6O4+2
• Molecular Weight: 674.85 g/mol
• Exact Mass: 674.36
• IUPAC Name: 1-N,4-N-bis[4-[(1-propylpyridin-1-ium-4-yl)carbamoyl]phenyl]bicyclo[2.2.2]octane-1,4-dicarboxamide
• SMILES: CCC[n+]1ccc(NC(=O)c2ccc(NC(=O)C34CCC(C(=O)Nc5ccc(C(=O)Nc6cc[n+](CCC)cc6)cc5)(CC3)CC4)cc2)cc1
• InChI: InChI=1S/C40H44N6O4/c1-3-23-45-25-13-33(14-26-45)41-35(47)29-5-9-31(10-6-29)43-37(49)39-17-20-40(21-18-39,22-19-39)38(50)44-32-11-7-30(8-12-32)36(48)42-34-15-27-46(24-4-2)28-16-34/h5-16,25-28H,3-4,17-24H2,1-2H3,(H2,43,44,47,48,49,50)/p+2
• InChIKey: QYVNQEZEPJEDPP-UHFFFAOYSA-P
• XLogP: 6.50
• TPSA: 124.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.85
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-bis[4-[(1-propylpyridin-1-ium-4-yl)carbamoyl]phenyl]bicyclo[2.2.2]octane-1,4-dicarboxamide?

The IUPAC name of 1-N,4-N-bis[4-[(1-propylpyridin-1-ium-4-yl)carbamoyl]phenyl]bicyclo[2.2.2]octane-1,4-dicarboxamide (CID 3042653) is 1-N,4-N-bis[4-[(1-propylpyridin-1-ium-4-yl)carbamoyl]phenyl]bicyclo[2.2.2]octane-1,4-dicarboxamide.

What is the SMILES notation for 1-N,4-N-bis[4-[(1-propylpyridin-1-ium-4-yl)carbamoyl]phenyl]bicyclo[2.2.2]octane-1,4-dicarboxamide?

The canonical SMILES for 1-N,4-N-bis[4-[(1-propylpyridin-1-ium-4-yl)carbamoyl]phenyl]bicyclo[2.2.2]octane-1,4-dicarboxamide is CCC[n+]1ccc(NC(=O)c2ccc(NC(=O)C34CCC(C(=O)Nc5ccc(C(=O)Nc6cc[n+](CCC)cc6)cc5)(CC3)CC4)cc2)cc1.

What is the InChIKey of 1-N,4-N-bis[4-[(1-propylpyridin-1-ium-4-yl)carbamoyl]phenyl]bicyclo[2.2.2]octane-1,4-dicarboxamide?

The InChIKey is QYVNQEZEPJEDPP-UHFFFAOYSA-P. The full InChI is InChI=1S/C40H44N6O4/c1-3-23-45-25-13-33(14-26-45)41-35(47)29-5-9-31(10-6-29)43-37(49)39-17-20-40(21-18-39,22-19-39)38(50)44-32-11-7-30(8-12-32)36(48)42-34-15-27-46(24-4-2)28-16-34/h5-16,25-28H,3-4,17-24H2,1-2H3,(H2,43,44,47,48,49,50)/p+2.

What are the key properties of 1-N,4-N-bis[4-[(1-propylpyridin-1-ium-4-yl)carbamoyl]phenyl]bicyclo[2.2.2]octane-1,4-dicarboxamide?

1-N,4-N-bis[4-[(1-propylpyridin-1-ium-4-yl)carbamoyl]phenyl]bicyclo[2.2.2]octane-1,4-dicarboxamide has a molecular weight of 674.85 g/mol, XLogP of 6.50, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,4-N-bis[4-[(1-propylpyridin-1-ium-4-yl)carbamoyl]phenyl]bicyclo[2.2.2]octane-1,4-dicarboxamide is sourced from PubChem (CID 3042653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).