N-methyl-1-[[4-[4-[[4-(N-methylanilino)quinolin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]-N-phenylquinolin-1-ium-4-amine dibromide

C46H40Br2N4 — CID 11158640

About N-methyl-1-[[4-[4-[[4-(N-methylanilino)quinolin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]-N-phenylquinolin-1-ium-4-amine dibromide

N-methyl-1-[[4-[4-[[4-(N-methylanilino)quinolin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]-N-phenylquinolin-1-ium-4-amine dibromide (PubChem CID 11158640) has the molecular formula C46H40Br2N4 and a molecular weight of 808.66 g/mol. Its IUPAC name is N-methyl-1-[[4-[4-[[4-(N-methylanilino)quinolin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]-N-phenylquinolin-1-ium-4-amine dibromide.

Molecular Properties

• Compound Name: N-methyl-1-[[4-[4-[[4-(N-methylanilino)quinolin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]-N-phenylquinolin-1-ium-4-amine dibromide
• PubChem CID: 11158640
• Molecular Formula: C46H40Br2N4
• Molecular Weight: 808.66 g/mol
• Exact Mass: 806.16
• IUPAC Name: N-methyl-1-[[4-[4-[[4-(N-methylanilino)quinolin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]-N-phenylquinolin-1-ium-4-amine dibromide
• SMILES: CN(c1ccccc1)c1cc[n+](Cc2ccc(-c3ccc(C[n+]4ccc(N(C)c5ccccc5)c5ccccc54)cc3)cc2)c2ccccc12.[Br-].[Br-]
• InChI: InChI=1S/C46H40N4.2BrH/c1-47(39-13-5-3-6-14-39)43-29-31-49(45-19-11-9-17-41(43)45)33-35-21-25-37(26-22-35)38-27-23-36(24-28-38)34-50-32-30-44(42-18-10-12-20-46(42)50)48(2)40-15-7-4-8-16-40;;/h3-32H,33-34H2,1-2H3;2*1H/q+2;;/p-2
• InChIKey: NLYNXGLFRBTCKX-UHFFFAOYSA-L
• XLogP: 3.88
• TPSA: 14.24 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	808.66
LogP ≤ 5	3.88
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 N-methyl-1-[[4-[4-[[4-(N-methylanilino)quinolin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]-N-phenylquinolin-1-ium-4-amine dibromide?

The IUPAC name of N-methyl-1-[[4-[4-[[4-(N-methylanilino)quinolin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]-N-phenylquinolin-1-ium-4-amine dibromide (CID 11158640) is N-methyl-1-[[4-[4-[[4-(N-methylanilino)quinolin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]-N-phenylquinolin-1-ium-4-amine dibromide.

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

The canonical SMILES for N-methyl-1-[[4-[4-[[4-(N-methylanilino)quinolin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]-N-phenylquinolin-1-ium-4-amine dibromide is CN(c1ccccc1)c1cc[n+](Cc2ccc(-c3ccc(C[n+]4ccc(N(C)c5ccccc5)c5ccccc54)cc3)cc2)c2ccccc12.[Br-].[Br-].

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

The InChIKey is NLYNXGLFRBTCKX-UHFFFAOYSA-L. The full InChI is InChI=1S/C46H40N4.2BrH/c1-47(39-13-5-3-6-14-39)43-29-31-49(45-19-11-9-17-41(43)45)33-35-21-25-37(26-22-35)38-27-23-36(24-28-38)34-50-32-30-44(42-18-10-12-20-46(42)50)48(2)40-15-7-4-8-16-40;;/h3-32H,33-34H2,1-2H3;2*1H/q+2;;/p-2.

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

N-methyl-1-[[4-[4-[[4-(N-methylanilino)quinolin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]-N-phenylquinolin-1-ium-4-amine dibromide has a molecular weight of 808.66 g/mol, XLogP of 3.88, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-1-[[4-[4-[[4-(N-methylanilino)quinolin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]-N-phenylquinolin-1-ium-4-amine dibromide is sourced from PubChem (CID 11158640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).