triethyl-[2-[12-[2-(triethylazaniumyl)ethoxy]dodecoxy]ethyl]azanium dibromide

C28H62Br2N2O2 — CID 24741955

IUPACtriethyl-[2-[12-[2-(triethylazaniumyl)ethoxy]dodecoxy]ethyl]azanium dibromide
SMILESCC[N+](CC)(CC)CCOCCCCCCCCCCCCOCC[N+](CC)(CC)CC.[Br-].[Br-]
InChIInChI=1S/C28H62N2O2.2BrH/c1-7-29(8-2,9-3)23-27-31-25-21-19-17-15-13-14-16-18-20-22-26-32-28-24-30(10-4,11-5)12-6;;/h7-28H2,1-6H3;2*1H/q+2;;/p-2
InChIKeyBPRWUMHCNWJVGH-UHFFFAOYSA-L
MW618.62 g/mol
LogP0.68
Rot. Bonds25

About triethyl-[2-[12-[2-(triethylazaniumyl)ethoxy]dodecoxy]ethyl]azanium dibromide

triethyl-[2-[12-[2-(triethylazaniumyl)ethoxy]dodecoxy]ethyl]azanium dibromide (PubChem CID 24741955) has the molecular formula C28H62Br2N2O2 and a molecular weight of 618.62 g/mol. Its IUPAC name is triethyl-[2-[12-[2-(triethylazaniumyl)ethoxy]dodecoxy]ethyl]azanium dibromide.

Molecular Properties

Compound Nametriethyl-[2-[12-[2-(triethylazaniumyl)ethoxy]dodecoxy]ethyl]azanium dibromide
PubChem CID24741955
Molecular FormulaC28H62Br2N2O2
Molecular Weight618.62 g/mol
Exact Mass616.32
IUPAC Nametriethyl-[2-[12-[2-(triethylazaniumyl)ethoxy]dodecoxy]ethyl]azanium dibromide
SMILESCC[N+](CC)(CC)CCOCCCCCCCCCCCCOCC[N+](CC)(CC)CC.[Br-].[Br-]
InChIInChI=1S/C28H62N2O2.2BrH/c1-7-29(8-2,9-3)23-27-31-25-21-19-17-15-13-14-16-18-20-22-26-32-28-24-30(10-4,11-5)12-6;;/h7-28H2,1-6H3;2*1H/q+2;;/p-2
InChIKeyBPRWUMHCNWJVGH-UHFFFAOYSA-L
XLogP0.68
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds25
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.62
LogP ≤ 50.68
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 triethyl-[2-[12-[2-(triethylazaniumyl)ethoxy]dodecoxy]ethyl]azanium dibromide?
The IUPAC name of triethyl-[2-[12-[2-(triethylazaniumyl)ethoxy]dodecoxy]ethyl]azanium dibromide (CID 24741955) is triethyl-[2-[12-[2-(triethylazaniumyl)ethoxy]dodecoxy]ethyl]azanium dibromide.
What is the SMILES notation for triethyl-[2-[12-[2-(triethylazaniumyl)ethoxy]dodecoxy]ethyl]azanium dibromide?
The canonical SMILES for triethyl-[2-[12-[2-(triethylazaniumyl)ethoxy]dodecoxy]ethyl]azanium dibromide is CC[N+](CC)(CC)CCOCCCCCCCCCCCCOCC[N+](CC)(CC)CC.[Br-].[Br-].
What is the InChIKey of triethyl-[2-[12-[2-(triethylazaniumyl)ethoxy]dodecoxy]ethyl]azanium dibromide?
The InChIKey is BPRWUMHCNWJVGH-UHFFFAOYSA-L. The full InChI is InChI=1S/C28H62N2O2.2BrH/c1-7-29(8-2,9-3)23-27-31-25-21-19-17-15-13-14-16-18-20-22-26-32-28-24-30(10-4,11-5)12-6;;/h7-28H2,1-6H3;2*1H/q+2;;/p-2.
What are the key properties of triethyl-[2-[12-[2-(triethylazaniumyl)ethoxy]dodecoxy]ethyl]azanium dibromide?
triethyl-[2-[12-[2-(triethylazaniumyl)ethoxy]dodecoxy]ethyl]azanium dibromide has a molecular weight of 618.62 g/mol, XLogP of 0.68, 25 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl-[2-[12-[2-(triethylazaniumyl)ethoxy]dodecoxy]ethyl]azanium dibromide is sourced from PubChem (CID 24741955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).