1-[[4-[2-[4-[[4-(4-chloro-N-methylanilino)quinolin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]-N-(4-chlorophenyl)-N-methylquinolin-1-ium-4-amine dibromide

C48H42Br2Cl2N4 — CID 11193856

About 1-[[4-[2-[4-[[4-(4-chloro-N-methylanilino)quinolin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]-N-(4-chlorophenyl)-N-methylquinolin-1-ium-4-amine dibromide

1-[[4-[2-[4-[[4-(4-chloro-N-methylanilino)quinolin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]-N-(4-chlorophenyl)-N-methylquinolin-1-ium-4-amine dibromide (PubChem CID 11193856) has the molecular formula C48H42Br2Cl2N4 and a molecular weight of 905.61 g/mol. Its IUPAC name is 1-[[4-[2-[4-[[4-(4-chloro-N-methylanilino)quinolin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]-N-(4-chlorophenyl)-N-methylquinolin-1-ium-4-amine dibromide.

Molecular Properties

• Compound Name: 1-[[4-[2-[4-[[4-(4-chloro-N-methylanilino)quinolin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]-N-(4-chlorophenyl)-N-methylquinolin-1-ium-4-amine dibromide
• PubChem CID: 11193856
• Molecular Formula: C48H42Br2Cl2N4
• Molecular Weight: 905.61 g/mol
• Exact Mass: 902.12
• IUPAC Name: 1-[[4-[2-[4-[[4-(4-chloro-N-methylanilino)quinolin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]-N-(4-chlorophenyl)-N-methylquinolin-1-ium-4-amine dibromide
• SMILES: CN(c1ccc(Cl)cc1)c1cc[n+](Cc2ccc(CCc3ccc(C[n+]4ccc(N(C)c5ccc(Cl)cc5)c5ccccc54)cc3)cc2)c2ccccc12.[Br-].[Br-]
• InChI: InChI=1S/C48H42Cl2N4.2BrH/c1-51(41-25-21-39(49)22-26-41)45-29-31-53(47-9-5-3-7-43(45)47)33-37-17-13-35(14-18-37)11-12-36-15-19-38(20-16-36)34-54-32-30-46(44-8-4-6-10-48(44)54)52(2)42-27-23-40(50)24-28-42;;/h3-10,13-32H,11-12,33-34H2,1-2H3;2*1H/q+2;;/p-2
• InChIKey: DFZPGUIFGBZUCJ-UHFFFAOYSA-L
• XLogP: 5.30
• TPSA: 14.24 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	905.61
LogP ≤ 5	5.30
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-[2-[4-[[4-(4-chloro-N-methylanilino)quinolin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]-N-(4-chlorophenyl)-N-methylquinolin-1-ium-4-amine dibromide?

The IUPAC name of 1-[[4-[2-[4-[[4-(4-chloro-N-methylanilino)quinolin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]-N-(4-chlorophenyl)-N-methylquinolin-1-ium-4-amine dibromide (CID 11193856) is 1-[[4-[2-[4-[[4-(4-chloro-N-methylanilino)quinolin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]-N-(4-chlorophenyl)-N-methylquinolin-1-ium-4-amine dibromide.

What is the SMILES notation for 1-[[4-[2-[4-[[4-(4-chloro-N-methylanilino)quinolin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]-N-(4-chlorophenyl)-N-methylquinolin-1-ium-4-amine dibromide?

The canonical SMILES for 1-[[4-[2-[4-[[4-(4-chloro-N-methylanilino)quinolin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]-N-(4-chlorophenyl)-N-methylquinolin-1-ium-4-amine dibromide is CN(c1ccc(Cl)cc1)c1cc[n+](Cc2ccc(CCc3ccc(C[n+]4ccc(N(C)c5ccc(Cl)cc5)c5ccccc54)cc3)cc2)c2ccccc12.[Br-].[Br-].

What is the InChIKey of 1-[[4-[2-[4-[[4-(4-chloro-N-methylanilino)quinolin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]-N-(4-chlorophenyl)-N-methylquinolin-1-ium-4-amine dibromide?

The InChIKey is DFZPGUIFGBZUCJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C48H42Cl2N4.2BrH/c1-51(41-25-21-39(49)22-26-41)45-29-31-53(47-9-5-3-7-43(45)47)33-37-17-13-35(14-18-37)11-12-36-15-19-38(20-16-36)34-54-32-30-46(44-8-4-6-10-48(44)54)52(2)42-27-23-40(50)24-28-42;;/h3-10,13-32H,11-12,33-34H2,1-2H3;2*1H/q+2;;/p-2.

What are the key properties of 1-[[4-[2-[4-[[4-(4-chloro-N-methylanilino)quinolin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]-N-(4-chlorophenyl)-N-methylquinolin-1-ium-4-amine dibromide?

1-[[4-[2-[4-[[4-(4-chloro-N-methylanilino)quinolin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]-N-(4-chlorophenyl)-N-methylquinolin-1-ium-4-amine dibromide has a molecular weight of 905.61 g/mol, XLogP of 5.30, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[2-[4-[[4-(4-chloro-N-methylanilino)quinolin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]-N-(4-chlorophenyl)-N-methylquinolin-1-ium-4-amine dibromide is sourced from PubChem (CID 11193856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).