2-(2-dodecanoyloxyethoxy)ethyl-dodecyl-diethylazanium

C32H66NO3+ — CID 45110851

IUPAC2-(2-dodecanoyloxyethoxy)ethyl-dodecyl-diethylazanium
SMILESCCCCCCCCCCCC[N+](CC)(CC)CCOCCOC(=O)CCCCCCCCCCC
InChIInChI=1S/C32H66NO3/c1-5-9-11-13-15-17-19-21-23-25-27-33(7-3,8-4)28-29-35-30-31-36-32(34)26-24-22-20-18-16-14-12-10-6-2/h5-31H2,1-4H3/q+1
InChIKeyABDDBZACEOMEBY-UHFFFAOYSA-N
MW512.88 g/mol
LogP9.24
Rot. Bonds29

About 2-(2-dodecanoyloxyethoxy)ethyl-dodecyl-diethylazanium

2-(2-dodecanoyloxyethoxy)ethyl-dodecyl-diethylazanium (PubChem CID 45110851) has the molecular formula C32H66NO3+ and a molecular weight of 512.88 g/mol. Its IUPAC name is 2-(2-dodecanoyloxyethoxy)ethyl-dodecyl-diethylazanium.

Molecular Properties

Compound Name2-(2-dodecanoyloxyethoxy)ethyl-dodecyl-diethylazanium
PubChem CID45110851
Molecular FormulaC32H66NO3+
Molecular Weight512.88 g/mol
Exact Mass512.50
IUPAC Name2-(2-dodecanoyloxyethoxy)ethyl-dodecyl-diethylazanium
SMILESCCCCCCCCCCCC[N+](CC)(CC)CCOCCOC(=O)CCCCCCCCCCC
InChIInChI=1S/C32H66NO3/c1-5-9-11-13-15-17-19-21-23-25-27-33(7-3,8-4)28-29-35-30-31-36-32(34)26-24-22-20-18-16-14-12-10-6-2/h5-31H2,1-4H3/q+1
InChIKeyABDDBZACEOMEBY-UHFFFAOYSA-N
XLogP9.24
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds29
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.88
LogP ≤ 59.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

2-dodecanoyloxyethyl-diethyl-tetradecylazanium chloride
CID 14625534
2-(2-hexadecanoyloxyethoxy)ethyl-trimethylazanium
CID 3670521
2-(2-dotriacontanoyloxyethoxy)ethyl dotriacontanoate
CID 102240305
2-[2-(2-decanoyloxyethoxy)ethoxy]ethyl decanoate
CID 7787
2-[2-[2-(2-pentadecanoyloxyethoxy)ethoxy]ethoxy]ethyl pentadecanoate
CID 54361642
2-(2-heptadecanoyloxyethoxy)ethyl heptadecanoate
CID 102240292
tributyl(2-hexadecanoyloxyethyl)azanium
CID 10951736
2-dodecoxyethyl octadecanoate
CID 23042460
2-(2-hexoxyethoxy)ethyl decanoate
CID 139604752
2-(2-hexoxyethoxy)ethyl octadecanoate
CID 139604732
2-pentoxyethyl hexadecanoate
CID 139604749
2-(2-pentoxyethoxy)ethyl tetradecanoate
CID 139604741

Frequently Asked Questions

What is the IUPAC name of 2-(2-dodecanoyloxyethoxy)ethyl-dodecyl-diethylazanium?
The IUPAC name of 2-(2-dodecanoyloxyethoxy)ethyl-dodecyl-diethylazanium (CID 45110851) is 2-(2-dodecanoyloxyethoxy)ethyl-dodecyl-diethylazanium.
What is the SMILES notation for 2-(2-dodecanoyloxyethoxy)ethyl-dodecyl-diethylazanium?
The canonical SMILES for 2-(2-dodecanoyloxyethoxy)ethyl-dodecyl-diethylazanium is CCCCCCCCCCCC[N+](CC)(CC)CCOCCOC(=O)CCCCCCCCCCC.
What is the InChIKey of 2-(2-dodecanoyloxyethoxy)ethyl-dodecyl-diethylazanium?
The InChIKey is ABDDBZACEOMEBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H66NO3/c1-5-9-11-13-15-17-19-21-23-25-27-33(7-3,8-4)28-29-35-30-31-36-32(34)26-24-22-20-18-16-14-12-10-6-2/h5-31H2,1-4H3/q+1.
What are the key properties of 2-(2-dodecanoyloxyethoxy)ethyl-dodecyl-diethylazanium?
2-(2-dodecanoyloxyethoxy)ethyl-dodecyl-diethylazanium has a molecular weight of 512.88 g/mol, XLogP of 9.24, 29 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-dodecanoyloxyethoxy)ethyl-dodecyl-diethylazanium is sourced from PubChem (CID 45110851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).