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

C46H38Br2Cl2N4 — CID 11228315

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

1-[[3-[3-[[4-(4-chloro-N-methylanilino)quinolin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]-N-(4-chlorophenyl)-N-methylquinolin-1-ium-4-amine dibromide (PubChem CID 11228315) has the molecular formula C46H38Br2Cl2N4 and a molecular weight of 877.55 g/mol. Its IUPAC name is 1-[[3-[3-[[4-(4-chloro-N-methylanilino)quinolin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]-N-(4-chlorophenyl)-N-methylquinolin-1-ium-4-amine dibromide.

Molecular Properties

• Compound Name: 1-[[3-[3-[[4-(4-chloro-N-methylanilino)quinolin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]-N-(4-chlorophenyl)-N-methylquinolin-1-ium-4-amine dibromide
• PubChem CID: 11228315
• Molecular Formula: C46H38Br2Cl2N4
• Molecular Weight: 877.55 g/mol
• Exact Mass: 874.08
• IUPAC Name: 1-[[3-[3-[[4-(4-chloro-N-methylanilino)quinolin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]-N-(4-chlorophenyl)-N-methylquinolin-1-ium-4-amine dibromide
• SMILES: CN(c1ccc(Cl)cc1)c1cc[n+](Cc2cccc(-c3cccc(C[n+]4ccc(N(C)c5ccc(Cl)cc5)c5ccccc54)c3)c2)c2ccccc12.[Br-].[Br-]
• InChI: InChI=1S/C46H38Cl2N4.2BrH/c1-49(39-21-17-37(47)18-22-39)43-25-27-51(45-15-5-3-13-41(43)45)31-33-9-7-11-35(29-33)36-12-8-10-34(30-36)32-52-28-26-44(42-14-4-6-16-46(42)52)50(2)40-23-19-38(48)20-24-40;;/h3-30H,31-32H2,1-2H3;2*1H/q+2;;/p-2
• InChIKey: DVPNLNUQRDJCGC-UHFFFAOYSA-L
• XLogP: 5.18
• TPSA: 14.24 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	877.55
LogP ≤ 5	5.18
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)quinolin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]-N-(4-chlorophenyl)-N-methylquinolin-1-ium-4-amine dibromide?

The IUPAC name of 1-[[3-[3-[[4-(4-chloro-N-methylanilino)quinolin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]-N-(4-chlorophenyl)-N-methylquinolin-1-ium-4-amine dibromide (CID 11228315) is 1-[[3-[3-[[4-(4-chloro-N-methylanilino)quinolin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]-N-(4-chlorophenyl)-N-methylquinolin-1-ium-4-amine dibromide.

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

The canonical SMILES for 1-[[3-[3-[[4-(4-chloro-N-methylanilino)quinolin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]-N-(4-chlorophenyl)-N-methylquinolin-1-ium-4-amine dibromide is CN(c1ccc(Cl)cc1)c1cc[n+](Cc2cccc(-c3cccc(C[n+]4ccc(N(C)c5ccc(Cl)cc5)c5ccccc54)c3)c2)c2ccccc12.[Br-].[Br-].

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

The InChIKey is DVPNLNUQRDJCGC-UHFFFAOYSA-L. The full InChI is InChI=1S/C46H38Cl2N4.2BrH/c1-49(39-21-17-37(47)18-22-39)43-25-27-51(45-15-5-3-13-41(43)45)31-33-9-7-11-35(29-33)36-12-8-10-34(30-36)32-52-28-26-44(42-14-4-6-16-46(42)52)50(2)40-23-19-38(48)20-24-40;;/h3-30H,31-32H2,1-2H3;2*1H/q+2;;/p-2.

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

1-[[3-[3-[[4-(4-chloro-N-methylanilino)quinolin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]-N-(4-chlorophenyl)-N-methylquinolin-1-ium-4-amine dibromide has a molecular weight of 877.55 g/mol, XLogP of 5.18, 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)quinolin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]-N-(4-chlorophenyl)-N-methylquinolin-1-ium-4-amine dibromide is sourced from PubChem (CID 11228315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).