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

C42H42Br2Cl2N4 — CID 11457136

IUPAC7-chloro-1-[[4-[2-[4-[(7-chloro-4-pyrrolidin-1-ylquinolin-1-ium-1-yl)methyl]phenyl]ethyl]phenyl]methyl]-4-pyrrolidin-1-ylquinolin-1-ium dibromide
SMILESClc1ccc2c(N3CCCC3)cc[n+](Cc3ccc(CCc4ccc(C[n+]5ccc(N6CCCC6)c6ccc(Cl)cc65)cc4)cc3)c2c1.[Br-].[Br-]
InChIInChI=1S/C42H42Cl2N4.2BrH/c43-35-15-17-37-39(45-21-1-2-22-45)19-25-47(41(37)27-35)29-33-11-7-31(8-12-33)5-6-32-9-13-34(14-10-32)30-48-26-20-40(46-23-3-4-24-46)38-18-16-36(44)28-42(38)48;;/h7-20,25-28H,1-6,21-24,29-30H2;2*1H/q+2;;/p-2
InChIKeyATVKBEJRGBMAHK-UHFFFAOYSA-L
MW833.54 g/mol
LogP2.96
Rot. Bonds9

About 7-chloro-1-[[4-[2-[4-[(7-chloro-4-pyrrolidin-1-ylquinolin-1-ium-1-yl)methyl]phenyl]ethyl]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]phenyl]ethyl]phenyl]methyl]-4-pyrrolidin-1-ylquinolin-1-ium dibromide (PubChem CID 11457136) has the molecular formula C42H42Br2Cl2N4 and a molecular weight of 833.54 g/mol. Its IUPAC name is 7-chloro-1-[[4-[2-[4-[(7-chloro-4-pyrrolidin-1-ylquinolin-1-ium-1-yl)methyl]phenyl]ethyl]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]phenyl]ethyl]phenyl]methyl]-4-pyrrolidin-1-ylquinolin-1-ium dibromide
PubChem CID11457136
Molecular FormulaC42H42Br2Cl2N4
Molecular Weight833.54 g/mol
Exact Mass830.12
IUPAC Name7-chloro-1-[[4-[2-[4-[(7-chloro-4-pyrrolidin-1-ylquinolin-1-ium-1-yl)methyl]phenyl]ethyl]phenyl]methyl]-4-pyrrolidin-1-ylquinolin-1-ium dibromide
SMILESClc1ccc2c(N3CCCC3)cc[n+](Cc3ccc(CCc4ccc(C[n+]5ccc(N6CCCC6)c6ccc(Cl)cc65)cc4)cc3)c2c1.[Br-].[Br-]
InChIInChI=1S/C42H42Cl2N4.2BrH/c43-35-15-17-37-39(45-21-1-2-22-45)19-25-47(41(37)27-35)29-33-11-7-31(8-12-33)5-6-32-9-13-34(14-10-32)30-48-26-20-40(46-23-3-4-24-46)38-18-16-36(44)28-42(38)48;;/h7-20,25-28H,1-6,21-24,29-30H2;2*1H/q+2;;/p-2
InChIKeyATVKBEJRGBMAHK-UHFFFAOYSA-L
XLogP2.96
TPSA14.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500833.54
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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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]phenyl]ethyl]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]phenyl]ethyl]phenyl]methyl]-4-pyrrolidin-1-ylquinolin-1-ium dibromide (CID 11457136) is 7-chloro-1-[[4-[2-[4-[(7-chloro-4-pyrrolidin-1-ylquinolin-1-ium-1-yl)methyl]phenyl]ethyl]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]phenyl]ethyl]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]phenyl]ethyl]phenyl]methyl]-4-pyrrolidin-1-ylquinolin-1-ium dibromide is Clc1ccc2c(N3CCCC3)cc[n+](Cc3ccc(CCc4ccc(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]phenyl]ethyl]phenyl]methyl]-4-pyrrolidin-1-ylquinolin-1-ium dibromide?
The InChIKey is ATVKBEJRGBMAHK-UHFFFAOYSA-L. The full InChI is InChI=1S/C42H42Cl2N4.2BrH/c43-35-15-17-37-39(45-21-1-2-22-45)19-25-47(41(37)27-35)29-33-11-7-31(8-12-33)5-6-32-9-13-34(14-10-32)30-48-26-20-40(46-23-3-4-24-46)38-18-16-36(44)28-42(38)48;;/h7-20,25-28H,1-6,21-24,29-30H2;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]phenyl]ethyl]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]phenyl]ethyl]phenyl]methyl]-4-pyrrolidin-1-ylquinolin-1-ium dibromide has a molecular weight of 833.54 g/mol, XLogP of 2.96, 9 rotatable bonds, 0 hydrogen bond donors, and 2 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]phenyl]ethyl]phenyl]methyl]-4-pyrrolidin-1-ylquinolin-1-ium dibromide is sourced from PubChem (CID 11457136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).