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

C46H40Br2N4 — CID 11251384

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

N-methyl-1-[[3-[3-[[4-(N-methylanilino)quinolin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]-N-phenylquinolin-1-ium-4-amine dibromide (PubChem CID 11251384) has the molecular formula C46H40Br2N4 and a molecular weight of 808.66 g/mol. Its IUPAC name is N-methyl-1-[[3-[3-[[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-[[3-[3-[[4-(N-methylanilino)quinolin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]-N-phenylquinolin-1-ium-4-amine dibromide
• PubChem CID: 11251384
• Molecular Formula: C46H40Br2N4
• Molecular Weight: 808.66 g/mol
• Exact Mass: 806.16
• IUPAC Name: N-methyl-1-[[3-[3-[[4-(N-methylanilino)quinolin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]-N-phenylquinolin-1-ium-4-amine dibromide
• SMILES: CN(c1ccccc1)c1cc[n+](Cc2cccc(-c3cccc(C[n+]4ccc(N(C)c5ccccc5)c5ccccc54)c3)c2)c2ccccc12.[Br-].[Br-]
• InChI: InChI=1S/C46H40N4.2BrH/c1-47(39-19-5-3-6-20-39)43-27-29-49(45-25-11-9-23-41(43)45)33-35-15-13-17-37(31-35)38-18-14-16-36(32-38)34-50-30-28-44(42-24-10-12-26-46(42)50)48(2)40-21-7-4-8-22-40;;/h3-32H,33-34H2,1-2H3;2*1H/q+2;;/p-2
• InChIKey: OPXQOMWPDXBRGL-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-[[3-[3-[[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-[[3-[3-[[4-(N-methylanilino)quinolin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]-N-phenylquinolin-1-ium-4-amine dibromide (CID 11251384) is N-methyl-1-[[3-[3-[[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-[[3-[3-[[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-[[3-[3-[[4-(N-methylanilino)quinolin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]-N-phenylquinolin-1-ium-4-amine dibromide is CN(c1ccccc1)c1cc[n+](Cc2cccc(-c3cccc(C[n+]4ccc(N(C)c5ccccc5)c5ccccc54)c3)c2)c2ccccc12.[Br-].[Br-].

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

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

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

N-methyl-1-[[3-[3-[[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-[[3-[3-[[4-(N-methylanilino)quinolin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]-N-phenylquinolin-1-ium-4-amine dibromide is sourced from PubChem (CID 11251384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).