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

C48H44Br2N4 — CID 11170373

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

N-methyl-1-[[4-[2-[4-[[4-(N-methylanilino)quinolin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]-N-phenylquinolin-1-ium-4-amine dibromide (PubChem CID 11170373) has the molecular formula C48H44Br2N4 and a molecular weight of 836.72 g/mol. Its IUPAC name is N-methyl-1-[[4-[2-[4-[[4-(N-methylanilino)quinolin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]-N-phenylquinolin-1-ium-4-amine dibromide.

Molecular Properties

• Compound Name: N-methyl-1-[[4-[2-[4-[[4-(N-methylanilino)quinolin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]-N-phenylquinolin-1-ium-4-amine dibromide
• PubChem CID: 11170373
• Molecular Formula: C48H44Br2N4
• Molecular Weight: 836.72 g/mol
• Exact Mass: 834.19
• IUPAC Name: N-methyl-1-[[4-[2-[4-[[4-(N-methylanilino)quinolin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]-N-phenylquinolin-1-ium-4-amine dibromide
• SMILES: CN(c1ccccc1)c1cc[n+](Cc2ccc(CCc3ccc(C[n+]4ccc(N(C)c5ccccc5)c5ccccc54)cc3)cc2)c2ccccc12.[Br-].[Br-]
• InChI: InChI=1S/C48H44N4.2BrH/c1-49(41-13-5-3-6-14-41)45-31-33-51(47-19-11-9-17-43(45)47)35-39-27-23-37(24-28-39)21-22-38-25-29-40(30-26-38)36-52-34-32-46(44-18-10-12-20-48(44)52)50(2)42-15-7-4-8-16-42;;/h3-20,23-34H,21-22,35-36H2,1-2H3;2*1H/q+2;;/p-2
• InChIKey: YMNIXLWGKJJRJR-UHFFFAOYSA-L
• XLogP: 3.99
• TPSA: 14.24 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	836.72
LogP ≤ 5	3.99
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-[2-[4-[[4-(N-methylanilino)quinolin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]-N-phenylquinolin-1-ium-4-amine dibromide?

The IUPAC name of N-methyl-1-[[4-[2-[4-[[4-(N-methylanilino)quinolin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]-N-phenylquinolin-1-ium-4-amine dibromide (CID 11170373) is N-methyl-1-[[4-[2-[4-[[4-(N-methylanilino)quinolin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]-N-phenylquinolin-1-ium-4-amine dibromide.

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

The canonical SMILES for N-methyl-1-[[4-[2-[4-[[4-(N-methylanilino)quinolin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]-N-phenylquinolin-1-ium-4-amine dibromide is CN(c1ccccc1)c1cc[n+](Cc2ccc(CCc3ccc(C[n+]4ccc(N(C)c5ccccc5)c5ccccc54)cc3)cc2)c2ccccc12.[Br-].[Br-].

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

The InChIKey is YMNIXLWGKJJRJR-UHFFFAOYSA-L. The full InChI is InChI=1S/C48H44N4.2BrH/c1-49(41-13-5-3-6-14-41)45-31-33-51(47-19-11-9-17-43(45)47)35-39-27-23-37(24-28-39)21-22-38-25-29-40(30-26-38)36-52-34-32-46(44-18-10-12-20-48(44)52)50(2)42-15-7-4-8-16-42;;/h3-20,23-34H,21-22,35-36H2,1-2H3;2*1H/q+2;;/p-2.

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

N-methyl-1-[[4-[2-[4-[[4-(N-methylanilino)quinolin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]-N-phenylquinolin-1-ium-4-amine dibromide has a molecular weight of 836.72 g/mol, XLogP of 3.99, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-1-[[4-[2-[4-[[4-(N-methylanilino)quinolin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]-N-phenylquinolin-1-ium-4-amine dibromide is sourced from PubChem (CID 11170373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).