7-chloro-1-[[4-[2-[4-[(7-chloro-4-pyrrolidin-1-ylquinolin-1-ium-1-yl)methyl]phenoxy]ethoxy]phenyl]methyl]-4-pyrrolidin-1-ylquinolin-1-ium dibromide

C42H42Br2Cl2N4O2 — CID 102514724

About 7-chloro-1-[[4-[2-[4-[(7-chloro-4-pyrrolidin-1-ylquinolin-1-ium-1-yl)methyl]phenoxy]ethoxy]phenyl]methyl]-4-pyrrolidin-1-ylquinolin-1-ium dibromide

7-chloro-1-[[4-[2-[4-[(7-chloro-4-pyrrolidin-1-ylquinolin-1-ium-1-yl)methyl]phenoxy]ethoxy]phenyl]methyl]-4-pyrrolidin-1-ylquinolin-1-ium dibromide (PubChem CID 102514724) has the molecular formula C42H42Br2Cl2N4O2 and a molecular weight of 865.54 g/mol. Its IUPAC name is 7-chloro-1-[[4-[2-[4-[(7-chloro-4-pyrrolidin-1-ylquinolin-1-ium-1-yl)methyl]phenoxy]ethoxy]phenyl]methyl]-4-pyrrolidin-1-ylquinolin-1-ium dibromide.

Molecular Properties

• Compound Name: 7-chloro-1-[[4-[2-[4-[(7-chloro-4-pyrrolidin-1-ylquinolin-1-ium-1-yl)methyl]phenoxy]ethoxy]phenyl]methyl]-4-pyrrolidin-1-ylquinolin-1-ium dibromide
• PubChem CID: 102514724
• Molecular Formula: C42H42Br2Cl2N4O2
• Molecular Weight: 865.54 g/mol
• Exact Mass: 862.11
• IUPAC Name: 7-chloro-1-[[4-[2-[4-[(7-chloro-4-pyrrolidin-1-ylquinolin-1-ium-1-yl)methyl]phenoxy]ethoxy]phenyl]methyl]-4-pyrrolidin-1-ylquinolin-1-ium dibromide
• SMILES: Clc1ccc2c(N3CCCC3)cc[n+](Cc3ccc(OCCOc4ccc(C[n+]5ccc(N6CCCC6)c6ccc(Cl)cc65)cc4)cc3)c2c1.[Br-].[Br-]
• InChI: InChI=1S/C42H42Cl2N4O2.2BrH/c43-33-9-15-37-39(45-19-1-2-20-45)17-23-47(41(37)27-33)29-31-5-11-35(12-6-31)49-25-26-50-36-13-7-32(8-14-36)30-48-24-18-40(46-21-3-4-22-46)38-16-10-34(44)28-42(38)48;;/h5-18,23-24,27-28H,1-4,19-22,25-26,29-30H2;2*1H/q+2;;/p-2
• InChIKey: CWJKRTWUOVDURL-UHFFFAOYSA-L
• XLogP: 2.64
• TPSA: 32.70 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	865.54
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-pyrrolidin-1-ylquinolin-1-ium-1-yl)methyl]phenoxy]ethoxy]phenyl]methyl]-4-pyrrolidin-1-ylquinolin-1-ium dibromide?

The IUPAC name of 7-chloro-1-[[4-[2-[4-[(7-chloro-4-pyrrolidin-1-ylquinolin-1-ium-1-yl)methyl]phenoxy]ethoxy]phenyl]methyl]-4-pyrrolidin-1-ylquinolin-1-ium dibromide (CID 102514724) is 7-chloro-1-[[4-[2-[4-[(7-chloro-4-pyrrolidin-1-ylquinolin-1-ium-1-yl)methyl]phenoxy]ethoxy]phenyl]methyl]-4-pyrrolidin-1-ylquinolin-1-ium dibromide.

What is the SMILES notation for 7-chloro-1-[[4-[2-[4-[(7-chloro-4-pyrrolidin-1-ylquinolin-1-ium-1-yl)methyl]phenoxy]ethoxy]phenyl]methyl]-4-pyrrolidin-1-ylquinolin-1-ium dibromide?

The canonical SMILES for 7-chloro-1-[[4-[2-[4-[(7-chloro-4-pyrrolidin-1-ylquinolin-1-ium-1-yl)methyl]phenoxy]ethoxy]phenyl]methyl]-4-pyrrolidin-1-ylquinolin-1-ium dibromide is Clc1ccc2c(N3CCCC3)cc[n+](Cc3ccc(OCCOc4ccc(C[n+]5ccc(N6CCCC6)c6ccc(Cl)cc65)cc4)cc3)c2c1.[Br-].[Br-].

What is the InChIKey of 7-chloro-1-[[4-[2-[4-[(7-chloro-4-pyrrolidin-1-ylquinolin-1-ium-1-yl)methyl]phenoxy]ethoxy]phenyl]methyl]-4-pyrrolidin-1-ylquinolin-1-ium dibromide?

The InChIKey is CWJKRTWUOVDURL-UHFFFAOYSA-L. The full InChI is InChI=1S/C42H42Cl2N4O2.2BrH/c43-33-9-15-37-39(45-19-1-2-20-45)17-23-47(41(37)27-33)29-31-5-11-35(12-6-31)49-25-26-50-36-13-7-32(8-14-36)30-48-24-18-40(46-21-3-4-22-46)38-16-10-34(44)28-42(38)48;;/h5-18,23-24,27-28H,1-4,19-22,25-26,29-30H2;2*1H/q+2;;/p-2.

What are the key properties of 7-chloro-1-[[4-[2-[4-[(7-chloro-4-pyrrolidin-1-ylquinolin-1-ium-1-yl)methyl]phenoxy]ethoxy]phenyl]methyl]-4-pyrrolidin-1-ylquinolin-1-ium dibromide?

7-chloro-1-[[4-[2-[4-[(7-chloro-4-pyrrolidin-1-ylquinolin-1-ium-1-yl)methyl]phenoxy]ethoxy]phenyl]methyl]-4-pyrrolidin-1-ylquinolin-1-ium dibromide has a molecular weight of 865.54 g/mol, XLogP of 2.64, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-1-[[4-[2-[4-[(7-chloro-4-pyrrolidin-1-ylquinolin-1-ium-1-yl)methyl]phenoxy]ethoxy]phenyl]methyl]-4-pyrrolidin-1-ylquinolin-1-ium dibromide is sourced from PubChem (CID 102514724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).