1-[[4-[4-[2-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]phenyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine bromide

C34H36BrN4+ — CID 86276112

About 1-[[4-[4-[2-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]phenyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine bromide

1-[[4-[4-[2-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]phenyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine bromide (PubChem CID 86276112) has the molecular formula C34H36BrN4+ and a molecular weight of 580.59 g/mol. Its IUPAC name is 1-[[4-[4-[2-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]phenyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine bromide.

Molecular Properties

• Compound Name: 1-[[4-[4-[2-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]phenyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine bromide
• PubChem CID: 86276112
• Molecular Formula: C34H36BrN4+
• Molecular Weight: 580.59 g/mol
• Exact Mass: 579.21
• IUPAC Name: 1-[[4-[4-[2-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]phenyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine bromide
• SMILES: CN(C)c1cc[n+](Cc2ccc(-c3ccc(-c4ccccc4C[n+]4ccc(N(C)C)cc4)cc3)cc2)cc1.[Br-]
• InChI: InChI=1S/C34H36N4.BrH/c1-35(2)32-17-21-37(22-18-32)25-27-9-11-28(12-10-27)29-13-15-30(16-14-29)34-8-6-5-7-31(34)26-38-23-19-33(20-24-38)36(3)4;/h5-24H,25-26H2,1-4H3;1H/q+2;/p-1
• InChIKey: LRJMOMXQIXOZIU-UHFFFAOYSA-M
• XLogP: 2.83
• TPSA: 14.24 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.59
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[4-[2-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]phenyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine bromide?

The IUPAC name of 1-[[4-[4-[2-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]phenyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine bromide (CID 86276112) is 1-[[4-[4-[2-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]phenyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine bromide.

What is the SMILES notation for 1-[[4-[4-[2-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]phenyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine bromide?

The canonical SMILES for 1-[[4-[4-[2-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]phenyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine bromide is CN(C)c1cc[n+](Cc2ccc(-c3ccc(-c4ccccc4C[n+]4ccc(N(C)C)cc4)cc3)cc2)cc1.[Br-].

What is the InChIKey of 1-[[4-[4-[2-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]phenyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine bromide?

The InChIKey is LRJMOMXQIXOZIU-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H36N4.BrH/c1-35(2)32-17-21-37(22-18-32)25-27-9-11-28(12-10-27)29-13-15-30(16-14-29)34-8-6-5-7-31(34)26-38-23-19-33(20-24-38)36(3)4;/h5-24H,25-26H2,1-4H3;1H/q+2;/p-1.

What are the key properties of 1-[[4-[4-[2-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]phenyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine bromide?

1-[[4-[4-[2-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]phenyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine bromide has a molecular weight of 580.59 g/mol, XLogP of 2.83, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[4-[2-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]phenyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine bromide is sourced from PubChem (CID 86276112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).