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

IUPAC7-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
SMILESClc1ccc2c(N3CCCC3)cc[n+](Cc3ccc(OCCOc4ccc(C[n+]5ccc(N6CCCC6)c6ccc(Cl)cc65)cc4)cc3)c2c1.[Br-].[Br-]
InChIInChI=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
InChIKeyCWJKRTWUOVDURL-UHFFFAOYSA-L
MW865.54 g/mol
LogP2.64
Rot. Bonds11

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 Name7-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 CID102514724
Molecular FormulaC42H42Br2Cl2N4O2
Molecular Weight865.54 g/mol
Exact Mass862.11
IUPAC Name7-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
SMILESClc1ccc2c(N3CCCC3)cc[n+](Cc3ccc(OCCOc4ccc(C[n+]5ccc(N6CCCC6)c6ccc(Cl)cc65)cc4)cc3)c2c1.[Br-].[Br-]
InChIInChI=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
InChIKeyCWJKRTWUOVDURL-UHFFFAOYSA-L
XLogP2.64
TPSA32.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500865.54
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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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).