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

C38H34Br2Cl2N4 — CID 11366263

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

1-[[3-[3-[[4-(4-chloro-N-methylanilino)pyridin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]-N-(4-chlorophenyl)-N-methylpyridin-1-ium-4-amine dibromide (PubChem CID 11366263) has the molecular formula C38H34Br2Cl2N4 and a molecular weight of 777.43 g/mol. Its IUPAC name is 1-[[3-[3-[[4-(4-chloro-N-methylanilino)pyridin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]-N-(4-chlorophenyl)-N-methylpyridin-1-ium-4-amine dibromide.

Molecular Properties

• Compound Name: 1-[[3-[3-[[4-(4-chloro-N-methylanilino)pyridin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]-N-(4-chlorophenyl)-N-methylpyridin-1-ium-4-amine dibromide
• PubChem CID: 11366263
• Molecular Formula: C38H34Br2Cl2N4
• Molecular Weight: 777.43 g/mol
• Exact Mass: 774.05
• IUPAC Name: 1-[[3-[3-[[4-(4-chloro-N-methylanilino)pyridin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]-N-(4-chlorophenyl)-N-methylpyridin-1-ium-4-amine dibromide
• SMILES: CN(c1ccc(Cl)cc1)c1cc[n+](Cc2cccc(-c3cccc(C[n+]4ccc(N(C)c5ccc(Cl)cc5)cc4)c3)c2)cc1.[Br-].[Br-]
• InChI: InChI=1S/C38H34Cl2N4.2BrH/c1-41(35-13-9-33(39)10-14-35)37-17-21-43(22-18-37)27-29-5-3-7-31(25-29)32-8-4-6-30(26-32)28-44-23-19-38(20-24-44)42(2)36-15-11-34(40)12-16-36;;/h3-26H,27-28H2,1-2H3;2*1H/q+2;;/p-2
• InChIKey: ZFCCRPWNWOHZEN-UHFFFAOYSA-L
• XLogP: 2.88
• TPSA: 14.24 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	777.43
LogP ≤ 5	2.88
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-[[3-[3-[[4-(4-chloro-N-methylanilino)pyridin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]-N-(4-chlorophenyl)-N-methylpyridin-1-ium-4-amine dibromide?

The IUPAC name of 1-[[3-[3-[[4-(4-chloro-N-methylanilino)pyridin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]-N-(4-chlorophenyl)-N-methylpyridin-1-ium-4-amine dibromide (CID 11366263) is 1-[[3-[3-[[4-(4-chloro-N-methylanilino)pyridin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]-N-(4-chlorophenyl)-N-methylpyridin-1-ium-4-amine dibromide.

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

The canonical SMILES for 1-[[3-[3-[[4-(4-chloro-N-methylanilino)pyridin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]-N-(4-chlorophenyl)-N-methylpyridin-1-ium-4-amine dibromide is CN(c1ccc(Cl)cc1)c1cc[n+](Cc2cccc(-c3cccc(C[n+]4ccc(N(C)c5ccc(Cl)cc5)cc4)c3)c2)cc1.[Br-].[Br-].

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

The InChIKey is ZFCCRPWNWOHZEN-UHFFFAOYSA-L. The full InChI is InChI=1S/C38H34Cl2N4.2BrH/c1-41(35-13-9-33(39)10-14-35)37-17-21-43(22-18-37)27-29-5-3-7-31(25-29)32-8-4-6-30(26-32)28-44-23-19-38(20-24-44)42(2)36-15-11-34(40)12-16-36;;/h3-26H,27-28H2,1-2H3;2*1H/q+2;;/p-2.

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

1-[[3-[3-[[4-(4-chloro-N-methylanilino)pyridin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]-N-(4-chlorophenyl)-N-methylpyridin-1-ium-4-amine dibromide has a molecular weight of 777.43 g/mol, XLogP of 2.88, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-[3-[[4-(4-chloro-N-methylanilino)pyridin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]-N-(4-chlorophenyl)-N-methylpyridin-1-ium-4-amine dibromide is sourced from PubChem (CID 11366263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).