7-chloro-1-[[4-[2-[4-[[7-chloro-4-(dimethylamino)quinolin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]-N,N-dimethylquinolin-1-ium-4-amine dibromide

C38H38Br2Cl2N4 — CID 11228090

About 7-chloro-1-[[4-[2-[4-[[7-chloro-4-(dimethylamino)quinolin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]-N,N-dimethylquinolin-1-ium-4-amine dibromide

7-chloro-1-[[4-[2-[4-[[7-chloro-4-(dimethylamino)quinolin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]-N,N-dimethylquinolin-1-ium-4-amine dibromide (PubChem CID 11228090) has the molecular formula C38H38Br2Cl2N4 and a molecular weight of 781.46 g/mol. Its IUPAC name is 7-chloro-1-[[4-[2-[4-[[7-chloro-4-(dimethylamino)quinolin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]-N,N-dimethylquinolin-1-ium-4-amine dibromide.

Molecular Properties

• Compound Name: 7-chloro-1-[[4-[2-[4-[[7-chloro-4-(dimethylamino)quinolin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]-N,N-dimethylquinolin-1-ium-4-amine dibromide
• PubChem CID: 11228090
• Molecular Formula: C38H38Br2Cl2N4
• Molecular Weight: 781.46 g/mol
• Exact Mass: 778.08
• IUPAC Name: 7-chloro-1-[[4-[2-[4-[[7-chloro-4-(dimethylamino)quinolin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]-N,N-dimethylquinolin-1-ium-4-amine dibromide
• SMILES: CN(C)c1cc[n+](Cc2ccc(CCc3ccc(C[n+]4ccc(N(C)C)c5ccc(Cl)cc54)cc3)cc2)c2cc(Cl)ccc12.[Br-].[Br-]
• InChI: InChI=1S/C38H38Cl2N4.2BrH/c1-41(2)35-19-21-43(37-23-31(39)15-17-33(35)37)25-29-11-7-27(8-12-29)5-6-28-9-13-30(14-10-28)26-44-22-20-36(42(3)4)34-18-16-32(40)24-38(34)44;;/h7-24H,5-6,25-26H2,1-4H3;2*1H/q+2;;/p-2
• InChIKey: GFFNMZZDHRGXPL-UHFFFAOYSA-L
• XLogP: 1.90
• 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	781.46
LogP ≤ 5	1.90
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 7-chloro-1-[[4-[2-[4-[[7-chloro-4-(dimethylamino)quinolin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]-N,N-dimethylquinolin-1-ium-4-amine dibromide?

The IUPAC name of 7-chloro-1-[[4-[2-[4-[[7-chloro-4-(dimethylamino)quinolin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]-N,N-dimethylquinolin-1-ium-4-amine dibromide (CID 11228090) is 7-chloro-1-[[4-[2-[4-[[7-chloro-4-(dimethylamino)quinolin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]-N,N-dimethylquinolin-1-ium-4-amine dibromide.

What is the SMILES notation for 7-chloro-1-[[4-[2-[4-[[7-chloro-4-(dimethylamino)quinolin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]-N,N-dimethylquinolin-1-ium-4-amine dibromide?

The canonical SMILES for 7-chloro-1-[[4-[2-[4-[[7-chloro-4-(dimethylamino)quinolin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]-N,N-dimethylquinolin-1-ium-4-amine dibromide is CN(C)c1cc[n+](Cc2ccc(CCc3ccc(C[n+]4ccc(N(C)C)c5ccc(Cl)cc54)cc3)cc2)c2cc(Cl)ccc12.[Br-].[Br-].

What is the InChIKey of 7-chloro-1-[[4-[2-[4-[[7-chloro-4-(dimethylamino)quinolin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]-N,N-dimethylquinolin-1-ium-4-amine dibromide?

The InChIKey is GFFNMZZDHRGXPL-UHFFFAOYSA-L. The full InChI is InChI=1S/C38H38Cl2N4.2BrH/c1-41(2)35-19-21-43(37-23-31(39)15-17-33(35)37)25-29-11-7-27(8-12-29)5-6-28-9-13-30(14-10-28)26-44-22-20-36(42(3)4)34-18-16-32(40)24-38(34)44;;/h7-24H,5-6,25-26H2,1-4H3;2*1H/q+2;;/p-2.

What are the key properties of 7-chloro-1-[[4-[2-[4-[[7-chloro-4-(dimethylamino)quinolin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]-N,N-dimethylquinolin-1-ium-4-amine dibromide?

7-chloro-1-[[4-[2-[4-[[7-chloro-4-(dimethylamino)quinolin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]-N,N-dimethylquinolin-1-ium-4-amine dibromide has a molecular weight of 781.46 g/mol, XLogP of 1.90, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-1-[[4-[2-[4-[[7-chloro-4-(dimethylamino)quinolin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]-N,N-dimethylquinolin-1-ium-4-amine dibromide is sourced from PubChem (CID 11228090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).