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

C38H40Br2N4 — CID 11320058

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

1-[[4-[2-[4-[[4-(dimethylamino)quinolin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]-N,N-dimethylquinolin-1-ium-4-amine dibromide (PubChem CID 11320058) has the molecular formula C38H40Br2N4 and a molecular weight of 712.57 g/mol. Its IUPAC name is 1-[[4-[2-[4-[[4-(dimethylamino)quinolin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]-N,N-dimethylquinolin-1-ium-4-amine dibromide.

Molecular Properties

• Compound Name: 1-[[4-[2-[4-[[4-(dimethylamino)quinolin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]-N,N-dimethylquinolin-1-ium-4-amine dibromide
• PubChem CID: 11320058
• Molecular Formula: C38H40Br2N4
• Molecular Weight: 712.57 g/mol
• Exact Mass: 710.16
• IUPAC Name: 1-[[4-[2-[4-[[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)c5ccccc54)cc3)cc2)c2ccccc12.[Br-].[Br-]
• InChI: InChI=1S/C38H40N4.2BrH/c1-39(2)35-23-25-41(37-11-7-5-9-33(35)37)27-31-19-15-29(16-20-31)13-14-30-17-21-32(22-18-30)28-42-26-24-36(40(3)4)34-10-6-8-12-38(34)42;;/h5-12,15-26H,13-14,27-28H2,1-4H3;2*1H/q+2;;/p-2
• InChIKey: HVZZKKNMUPIPGL-UHFFFAOYSA-L
• XLogP: 0.59
• 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	712.57
LogP ≤ 5	0.59
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-(dimethylamino)quinolin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]-N,N-dimethylquinolin-1-ium-4-amine dibromide?

The IUPAC name of 1-[[4-[2-[4-[[4-(dimethylamino)quinolin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]-N,N-dimethylquinolin-1-ium-4-amine dibromide (CID 11320058) is 1-[[4-[2-[4-[[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 1-[[4-[2-[4-[[4-(dimethylamino)quinolin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]-N,N-dimethylquinolin-1-ium-4-amine dibromide?

The canonical SMILES for 1-[[4-[2-[4-[[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)c5ccccc54)cc3)cc2)c2ccccc12.[Br-].[Br-].

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

The InChIKey is HVZZKKNMUPIPGL-UHFFFAOYSA-L. The full InChI is InChI=1S/C38H40N4.2BrH/c1-39(2)35-23-25-41(37-11-7-5-9-33(35)37)27-31-19-15-29(16-20-31)13-14-30-17-21-32(22-18-30)28-42-26-24-36(40(3)4)34-10-6-8-12-38(34)42;;/h5-12,15-26H,13-14,27-28H2,1-4H3;2*1H/q+2;;/p-2.

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

1-[[4-[2-[4-[[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 712.57 g/mol, XLogP of 0.59, 9 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-(dimethylamino)quinolin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]-N,N-dimethylquinolin-1-ium-4-amine dibromide is sourced from PubChem (CID 11320058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).