1-[[4-[4-[4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]butyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine dibromide

C32H40Br2N4 — CID 52952144

About 1-[[4-[4-[4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]butyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine dibromide

1-[[4-[4-[4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]butyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine dibromide (PubChem CID 52952144) has the molecular formula C32H40Br2N4 and a molecular weight of 640.51 g/mol. Its IUPAC name is 1-[[4-[4-[4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]butyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine dibromide.

Molecular Properties

• Compound Name: 1-[[4-[4-[4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]butyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine dibromide
• PubChem CID: 52952144
• Molecular Formula: C32H40Br2N4
• Molecular Weight: 640.51 g/mol
• Exact Mass: 638.16
• IUPAC Name: 1-[[4-[4-[4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]butyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine dibromide
• SMILES: CN(C)c1cc[n+](Cc2ccc(CCCCc3ccc(C[n+]4ccc(N(C)C)cc4)cc3)cc2)cc1.[Br-].[Br-]
• InChI: InChI=1S/C32H40N4.2BrH/c1-33(2)31-17-21-35(22-18-31)25-29-13-9-27(10-14-29)7-5-6-8-28-11-15-30(16-12-28)26-36-23-19-32(20-24-36)34(3)4;;/h9-24H,5-8,25-26H2,1-4H3;2*1H/q+2;;/p-2
• InChIKey: YLHINOUDZGYMNO-UHFFFAOYSA-L
• XLogP: -0.94
• TPSA: 14.24 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.51
LogP ≤ 5	-0.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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 1-[[4-[4-[4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]butyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine dibromide?

The IUPAC name of 1-[[4-[4-[4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]butyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine dibromide (CID 52952144) is 1-[[4-[4-[4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]butyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine dibromide.

What is the SMILES notation for 1-[[4-[4-[4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]butyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine dibromide?

The canonical SMILES for 1-[[4-[4-[4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]butyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine dibromide is CN(C)c1cc[n+](Cc2ccc(CCCCc3ccc(C[n+]4ccc(N(C)C)cc4)cc3)cc2)cc1.[Br-].[Br-].

What is the InChIKey of 1-[[4-[4-[4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]butyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine dibromide?

The InChIKey is YLHINOUDZGYMNO-UHFFFAOYSA-L. The full InChI is InChI=1S/C32H40N4.2BrH/c1-33(2)31-17-21-35(22-18-31)25-29-13-9-27(10-14-29)7-5-6-8-28-11-15-30(16-12-28)26-36-23-19-32(20-24-36)34(3)4;;/h9-24H,5-8,25-26H2,1-4H3;2*1H/q+2;;/p-2.

What are the key properties of 1-[[4-[4-[4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]butyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine dibromide?

1-[[4-[4-[4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]butyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine dibromide has a molecular weight of 640.51 g/mol, XLogP of -0.94, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[4-[4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]butyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine dibromide is sourced from PubChem (CID 52952144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).