benzyl-[2-[2-[2-[benzyl(diethyl)azaniumyl]ethoxy]ethoxy]ethyl]-diethylazanium dibromide

C28H46Br2N2O2 — CID 24833266

IUPACbenzyl-[2-[2-[2-[benzyl(diethyl)azaniumyl]ethoxy]ethoxy]ethyl]-diethylazanium dibromide
SMILESCC[N+](CC)(CCOCCOCC[N+](CC)(CC)Cc1ccccc1)Cc1ccccc1.[Br-].[Br-]
InChIInChI=1S/C28H46N2O2.2BrH/c1-5-29(6-2,25-27-15-11-9-12-16-27)19-21-31-23-24-32-22-20-30(7-3,8-4)26-28-17-13-10-14-18-28;;/h9-18H,5-8,19-26H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyCTYVOYFAFYOWCS-UHFFFAOYSA-L
MW602.50 g/mol
LogP-0.86
Rot. Bonds17

About benzyl-[2-[2-[2-[benzyl(diethyl)azaniumyl]ethoxy]ethoxy]ethyl]-diethylazanium dibromide

benzyl-[2-[2-[2-[benzyl(diethyl)azaniumyl]ethoxy]ethoxy]ethyl]-diethylazanium dibromide (PubChem CID 24833266) has the molecular formula C28H46Br2N2O2 and a molecular weight of 602.50 g/mol. Its IUPAC name is benzyl-[2-[2-[2-[benzyl(diethyl)azaniumyl]ethoxy]ethoxy]ethyl]-diethylazanium dibromide.

Molecular Properties

Compound Namebenzyl-[2-[2-[2-[benzyl(diethyl)azaniumyl]ethoxy]ethoxy]ethyl]-diethylazanium dibromide
PubChem CID24833266
Molecular FormulaC28H46Br2N2O2
Molecular Weight602.50 g/mol
Exact Mass600.19
IUPAC Namebenzyl-[2-[2-[2-[benzyl(diethyl)azaniumyl]ethoxy]ethoxy]ethyl]-diethylazanium dibromide
SMILESCC[N+](CC)(CCOCCOCC[N+](CC)(CC)Cc1ccccc1)Cc1ccccc1.[Br-].[Br-]
InChIInChI=1S/C28H46N2O2.2BrH/c1-5-29(6-2,25-27-15-11-9-12-16-27)19-21-31-23-24-32-22-20-30(7-3,8-4)26-28-17-13-10-14-18-28;;/h9-18H,5-8,19-26H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyCTYVOYFAFYOWCS-UHFFFAOYSA-L
XLogP-0.86
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.50
LogP ≤ 5-0.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl-[2-[2-[2-[benzyl(diethyl)azaniumyl]ethoxy]ethoxy]ethyl]-diethylazanium dibromide?
The IUPAC name of benzyl-[2-[2-[2-[benzyl(diethyl)azaniumyl]ethoxy]ethoxy]ethyl]-diethylazanium dibromide (CID 24833266) is benzyl-[2-[2-[2-[benzyl(diethyl)azaniumyl]ethoxy]ethoxy]ethyl]-diethylazanium dibromide.
What is the SMILES notation for benzyl-[2-[2-[2-[benzyl(diethyl)azaniumyl]ethoxy]ethoxy]ethyl]-diethylazanium dibromide?
The canonical SMILES for benzyl-[2-[2-[2-[benzyl(diethyl)azaniumyl]ethoxy]ethoxy]ethyl]-diethylazanium dibromide is CC[N+](CC)(CCOCCOCC[N+](CC)(CC)Cc1ccccc1)Cc1ccccc1.[Br-].[Br-].
What is the InChIKey of benzyl-[2-[2-[2-[benzyl(diethyl)azaniumyl]ethoxy]ethoxy]ethyl]-diethylazanium dibromide?
The InChIKey is CTYVOYFAFYOWCS-UHFFFAOYSA-L. The full InChI is InChI=1S/C28H46N2O2.2BrH/c1-5-29(6-2,25-27-15-11-9-12-16-27)19-21-31-23-24-32-22-20-30(7-3,8-4)26-28-17-13-10-14-18-28;;/h9-18H,5-8,19-26H2,1-4H3;2*1H/q+2;;/p-2.
What are the key properties of benzyl-[2-[2-[2-[benzyl(diethyl)azaniumyl]ethoxy]ethoxy]ethyl]-diethylazanium dibromide?
benzyl-[2-[2-[2-[benzyl(diethyl)azaniumyl]ethoxy]ethoxy]ethyl]-diethylazanium dibromide has a molecular weight of 602.50 g/mol, XLogP of -0.86, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[2-[2-[2-[benzyl(diethyl)azaniumyl]ethoxy]ethoxy]ethyl]-diethylazanium dibromide is sourced from PubChem (CID 24833266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).