didodecyl 4-phenyl-2,6-bis(pyridin-1-ium-1-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxylate dibromide

C49H71Br2N3O4 — CID 10213218

About didodecyl 4-phenyl-2,6-bis(pyridin-1-ium-1-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxylate dibromide

didodecyl 4-phenyl-2,6-bis(pyridin-1-ium-1-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxylate dibromide (PubChem CID 10213218) has the molecular formula C49H71Br2N3O4 and a molecular weight of 925.93 g/mol. Its IUPAC name is didodecyl 4-phenyl-2,6-bis(pyridin-1-ium-1-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxylate dibromide.

Molecular Properties

• Compound Name: didodecyl 4-phenyl-2,6-bis(pyridin-1-ium-1-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxylate dibromide
• PubChem CID: 10213218
• Molecular Formula: C49H71Br2N3O4
• Molecular Weight: 925.93 g/mol
• Exact Mass: 923.38
• IUPAC Name: didodecyl 4-phenyl-2,6-bis(pyridin-1-ium-1-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxylate dibromide
• SMILES: CCCCCCCCCCCCOC(=O)C1=C(C[n+]2ccccc2)NC(C[n+]2ccccc2)=C(C(=O)OCCCCCCCCCCCC)C1c1ccccc1.[Br-].[Br-]
• InChI: InChI=1S/C49H70N3O4.2BrH/c1-3-5-7-9-11-13-15-17-19-30-38-55-48(53)46-43(40-51-34-26-22-27-35-51)50-44(41-52-36-28-23-29-37-52)47(45(46)42-32-24-21-25-33-42)49(54)56-39-31-20-18-16-14-12-10-8-6-4-2;;/h21-29,32-37,45H,3-20,30-31,38-41H2,1-2H3;2*1H/q+1;;/p-1
• InChIKey: OQNDOXTWSKWFHO-UHFFFAOYSA-M
• XLogP: 4.79
• TPSA: 72.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 29
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	925.93
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of didodecyl 4-phenyl-2,6-bis(pyridin-1-ium-1-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxylate dibromide?

The IUPAC name of didodecyl 4-phenyl-2,6-bis(pyridin-1-ium-1-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxylate dibromide (CID 10213218) is didodecyl 4-phenyl-2,6-bis(pyridin-1-ium-1-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxylate dibromide.

What is the SMILES notation for didodecyl 4-phenyl-2,6-bis(pyridin-1-ium-1-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxylate dibromide?

The canonical SMILES for didodecyl 4-phenyl-2,6-bis(pyridin-1-ium-1-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxylate dibromide is CCCCCCCCCCCCOC(=O)C1=C(C[n+]2ccccc2)NC(C[n+]2ccccc2)=C(C(=O)OCCCCCCCCCCCC)C1c1ccccc1.[Br-].[Br-].

What is the InChIKey of didodecyl 4-phenyl-2,6-bis(pyridin-1-ium-1-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxylate dibromide?

The InChIKey is OQNDOXTWSKWFHO-UHFFFAOYSA-M. The full InChI is InChI=1S/C49H70N3O4.2BrH/c1-3-5-7-9-11-13-15-17-19-30-38-55-48(53)46-43(40-51-34-26-22-27-35-51)50-44(41-52-36-28-23-29-37-52)47(45(46)42-32-24-21-25-33-42)49(54)56-39-31-20-18-16-14-12-10-8-6-4-2;;/h21-29,32-37,45H,3-20,30-31,38-41H2,1-2H3;2*1H/q+1;;/p-1.

What are the key properties of didodecyl 4-phenyl-2,6-bis(pyridin-1-ium-1-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxylate dibromide?

didodecyl 4-phenyl-2,6-bis(pyridin-1-ium-1-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxylate dibromide has a molecular weight of 925.93 g/mol, XLogP of 4.79, 29 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for didodecyl 4-phenyl-2,6-bis(pyridin-1-ium-1-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxylate dibromide is sourced from PubChem (CID 10213218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).