N-methyl-1-[[3-[3-[[4-(N-methylanilino)pyridin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]-N-phenylpyridin-1-ium-4-amine dibromide

C38H36Br2N4 — CID 11227850

About N-methyl-1-[[3-[3-[[4-(N-methylanilino)pyridin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]-N-phenylpyridin-1-ium-4-amine dibromide

N-methyl-1-[[3-[3-[[4-(N-methylanilino)pyridin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]-N-phenylpyridin-1-ium-4-amine dibromide (PubChem CID 11227850) has the molecular formula C38H36Br2N4 and a molecular weight of 708.54 g/mol. Its IUPAC name is N-methyl-1-[[3-[3-[[4-(N-methylanilino)pyridin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]-N-phenylpyridin-1-ium-4-amine dibromide.

Molecular Properties

• Compound Name: N-methyl-1-[[3-[3-[[4-(N-methylanilino)pyridin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]-N-phenylpyridin-1-ium-4-amine dibromide
• PubChem CID: 11227850
• Molecular Formula: C38H36Br2N4
• Molecular Weight: 708.54 g/mol
• Exact Mass: 706.13
• IUPAC Name: N-methyl-1-[[3-[3-[[4-(N-methylanilino)pyridin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]-N-phenylpyridin-1-ium-4-amine dibromide
• SMILES: CN(c1ccccc1)c1cc[n+](Cc2cccc(-c3cccc(C[n+]4ccc(N(C)c5ccccc5)cc4)c3)c2)cc1.[Br-].[Br-]
• InChI: InChI=1S/C38H36N4.2BrH/c1-39(35-15-5-3-6-16-35)37-19-23-41(24-20-37)29-31-11-9-13-33(27-31)34-14-10-12-32(28-34)30-42-25-21-38(22-26-42)40(2)36-17-7-4-8-18-36;;/h3-28H,29-30H2,1-2H3;2*1H/q+2;;/p-2
• InChIKey: NOXDPLVCKHQSFW-UHFFFAOYSA-L
• XLogP: 1.57
• TPSA: 14.24 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	708.54
LogP ≤ 5	1.57
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 N-methyl-1-[[3-[3-[[4-(N-methylanilino)pyridin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]-N-phenylpyridin-1-ium-4-amine dibromide?

The IUPAC name of N-methyl-1-[[3-[3-[[4-(N-methylanilino)pyridin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]-N-phenylpyridin-1-ium-4-amine dibromide (CID 11227850) is N-methyl-1-[[3-[3-[[4-(N-methylanilino)pyridin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]-N-phenylpyridin-1-ium-4-amine dibromide.

What is the SMILES notation for N-methyl-1-[[3-[3-[[4-(N-methylanilino)pyridin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]-N-phenylpyridin-1-ium-4-amine dibromide?

The canonical SMILES for N-methyl-1-[[3-[3-[[4-(N-methylanilino)pyridin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]-N-phenylpyridin-1-ium-4-amine dibromide is CN(c1ccccc1)c1cc[n+](Cc2cccc(-c3cccc(C[n+]4ccc(N(C)c5ccccc5)cc4)c3)c2)cc1.[Br-].[Br-].

What is the InChIKey of N-methyl-1-[[3-[3-[[4-(N-methylanilino)pyridin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]-N-phenylpyridin-1-ium-4-amine dibromide?

The InChIKey is NOXDPLVCKHQSFW-UHFFFAOYSA-L. The full InChI is InChI=1S/C38H36N4.2BrH/c1-39(35-15-5-3-6-16-35)37-19-23-41(24-20-37)29-31-11-9-13-33(27-31)34-14-10-12-32(28-34)30-42-25-21-38(22-26-42)40(2)36-17-7-4-8-18-36;;/h3-28H,29-30H2,1-2H3;2*1H/q+2;;/p-2.

What are the key properties of N-methyl-1-[[3-[3-[[4-(N-methylanilino)pyridin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]-N-phenylpyridin-1-ium-4-amine dibromide?

N-methyl-1-[[3-[3-[[4-(N-methylanilino)pyridin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]-N-phenylpyridin-1-ium-4-amine dibromide has a molecular weight of 708.54 g/mol, XLogP of 1.57, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-1-[[3-[3-[[4-(N-methylanilino)pyridin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]-N-phenylpyridin-1-ium-4-amine dibromide is sourced from PubChem (CID 11227850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).