(2-ethoxy-2-oxoethyl)-hexadecyl-dimethylazanium chloride

C22H46ClNO2 — CID 22761786

IUPAC(2-ethoxy-2-oxoethyl)-hexadecyl-dimethylazanium chloride
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)CC(=O)OCC.[Cl-]
InChIInChI=1S/C22H46NO2.ClH/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(3,4)21-22(24)25-6-2;/h5-21H2,1-4H3;1H/q+1;/p-1
InChIKeyDCZOTHMWVAIKSD-UHFFFAOYSA-M
MW392.07 g/mol
LogP3.11
Rot. Bonds18

About (2-ethoxy-2-oxoethyl)-hexadecyl-dimethylazanium chloride

(2-ethoxy-2-oxoethyl)-hexadecyl-dimethylazanium chloride (PubChem CID 22761786) has the molecular formula C22H46ClNO2 and a molecular weight of 392.07 g/mol. Its IUPAC name is (2-ethoxy-2-oxoethyl)-hexadecyl-dimethylazanium chloride.

Molecular Properties

Compound Name(2-ethoxy-2-oxoethyl)-hexadecyl-dimethylazanium chloride
PubChem CID22761786
Molecular FormulaC22H46ClNO2
Molecular Weight392.07 g/mol
Exact Mass391.32
IUPAC Name(2-ethoxy-2-oxoethyl)-hexadecyl-dimethylazanium chloride
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)CC(=O)OCC.[Cl-]
InChIInChI=1S/C22H46NO2.ClH/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(3,4)21-22(24)25-6-2;/h5-21H2,1-4H3;1H/q+1;/p-1
InChIKeyDCZOTHMWVAIKSD-UHFFFAOYSA-M
XLogP3.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.07
LogP ≤ 53.11
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

Lauryldimethylbetaine
CID 4292413
Stearylbetaine
CID 101868
Myristyl Betaine
CID 64672
n-(carboxymethyl)-n,n-dimethyl-1-hexadecanaminium hydroxide, inner salt
CID 93554
Behenyl Betaine
CID 21149403
Glycine, N,N-dipentyl-, ethyl ester
CID 96116
Glycine, N,N-dihexyl-, ethyl ester
CID 17539
Dodeconium
CID 19670
Ammonium, hexamethylenebis((carboxymethyl)dimethyl-, dichloride, didecyl ester
CID 29016
Laurcetium Bromide
CID 71516
N-(Carboxymethyl)-N,N-dimethylhexadecan-1-aminium chloride
CID 21069695
Ammonium, hexamethylenebis((carboxymethyl)dimethyl-, dichloride, diheptyl ester
CID 23922

Frequently Asked Questions

What is the IUPAC name of (2-ethoxy-2-oxoethyl)-hexadecyl-dimethylazanium chloride?
The IUPAC name of (2-ethoxy-2-oxoethyl)-hexadecyl-dimethylazanium chloride (CID 22761786) is (2-ethoxy-2-oxoethyl)-hexadecyl-dimethylazanium chloride.
What is the SMILES notation for (2-ethoxy-2-oxoethyl)-hexadecyl-dimethylazanium chloride?
The canonical SMILES for (2-ethoxy-2-oxoethyl)-hexadecyl-dimethylazanium chloride is CCCCCCCCCCCCCCCC[N+](C)(C)CC(=O)OCC.[Cl-].
What is the InChIKey of (2-ethoxy-2-oxoethyl)-hexadecyl-dimethylazanium chloride?
The InChIKey is DCZOTHMWVAIKSD-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H46NO2.ClH/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(3,4)21-22(24)25-6-2;/h5-21H2,1-4H3;1H/q+1;/p-1.
What are the key properties of (2-ethoxy-2-oxoethyl)-hexadecyl-dimethylazanium chloride?
(2-ethoxy-2-oxoethyl)-hexadecyl-dimethylazanium chloride has a molecular weight of 392.07 g/mol, XLogP of 3.11, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxy-2-oxoethyl)-hexadecyl-dimethylazanium chloride is sourced from PubChem (CID 22761786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).