2-(2-octadecoxyethoxy)ethyl-tripropylazanium chloride

C31H66ClNO2 — CID 88506808

IUPAC2-(2-octadecoxyethoxy)ethyl-tripropylazanium chloride
SMILESCCCCCCCCCCCCCCCCCCOCCOCC[N+](CCC)(CCC)CCC.[Cl-]
InChIInChI=1S/C31H66NO2.ClH/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28-33-30-31-34-29-27-32(24-6-2,25-7-3)26-8-4;/h5-31H2,1-4H3;1H/q+1;/p-1
InChIKeyHUBODEUIUHBXOQ-UHFFFAOYSA-M
MW520.33 g/mol
LogP6.33
Rot. Bonds29

About 2-(2-octadecoxyethoxy)ethyl-tripropylazanium chloride

2-(2-octadecoxyethoxy)ethyl-tripropylazanium chloride (PubChem CID 88506808) has the molecular formula C31H66ClNO2 and a molecular weight of 520.33 g/mol. Its IUPAC name is 2-(2-octadecoxyethoxy)ethyl-tripropylazanium chloride.

Molecular Properties

Compound Name2-(2-octadecoxyethoxy)ethyl-tripropylazanium chloride
PubChem CID88506808
Molecular FormulaC31H66ClNO2
Molecular Weight520.33 g/mol
Exact Mass519.48
IUPAC Name2-(2-octadecoxyethoxy)ethyl-tripropylazanium chloride
SMILESCCCCCCCCCCCCCCCCCCOCCOCC[N+](CCC)(CCC)CCC.[Cl-]
InChIInChI=1S/C31H66NO2.ClH/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28-33-30-31-34-29-27-32(24-6-2,25-7-3)26-8-4;/h5-31H2,1-4H3;1H/q+1;/p-1
InChIKeyHUBODEUIUHBXOQ-UHFFFAOYSA-M
XLogP6.33
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds29
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.33
LogP ≤ 56.33
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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Related Compounds

tributyl-[2-[2-[2-(tributylazaniumyl)ethoxy]ethoxy]ethyl]azanium
CID 15044940
bis(2-hydroxyethyl)-bis(2-tetradecoxyethyl)azanium
CID 101163800
bis(2-dodecoxyethyl)-bis(2-hydroxyethyl)azanium
CID 101163799
1-[2-(2-tetradecoxyethoxy)ethoxy]tetradecane
CID 10743953
1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hexadecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]octadecane
CID 86345710
1-(2-octoxyethoxy)octane
CID 12711862
1-[2-[2-[2-[2-[2-(2-hexoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]octane
CID 151767279
1-(2-decoxyethoxy)decane
CID 14009354
1-[2-[2-[2-[2-(2-pentoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]heptane
CID 150797704
1-hexoxyhexane;yttrium
CID 87066735
1-[2-(2-heptoxyethoxy)ethoxy]heptane
CID 14402381
1-[2-[2-[2-(2-hexoxyethoxy)ethoxy]ethoxy]ethoxy]octane
CID 86197097

Frequently Asked Questions

What is the IUPAC name of 2-(2-octadecoxyethoxy)ethyl-tripropylazanium chloride?
The IUPAC name of 2-(2-octadecoxyethoxy)ethyl-tripropylazanium chloride (CID 88506808) is 2-(2-octadecoxyethoxy)ethyl-tripropylazanium chloride.
What is the SMILES notation for 2-(2-octadecoxyethoxy)ethyl-tripropylazanium chloride?
The canonical SMILES for 2-(2-octadecoxyethoxy)ethyl-tripropylazanium chloride is CCCCCCCCCCCCCCCCCCOCCOCC[N+](CCC)(CCC)CCC.[Cl-].
What is the InChIKey of 2-(2-octadecoxyethoxy)ethyl-tripropylazanium chloride?
The InChIKey is HUBODEUIUHBXOQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H66NO2.ClH/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28-33-30-31-34-29-27-32(24-6-2,25-7-3)26-8-4;/h5-31H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 2-(2-octadecoxyethoxy)ethyl-tripropylazanium chloride?
2-(2-octadecoxyethoxy)ethyl-tripropylazanium chloride has a molecular weight of 520.33 g/mol, XLogP of 6.33, 29 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-octadecoxyethoxy)ethyl-tripropylazanium chloride is sourced from PubChem (CID 88506808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).