(1-ethoxy-1-oxohexadecan-2-yl)-trimethylazanium chloride

C21H44ClNO2 — CID 51059942

IUPAC(1-ethoxy-1-oxohexadecan-2-yl)-trimethylazanium chloride
SMILESCCCCCCCCCCCCCCC(C(=O)OCC)[N+](C)(C)C.[Cl-]
InChIInChI=1S/C21H44NO2.ClH/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20(22(3,4)5)21(23)24-7-2;/h20H,6-19H2,1-5H3;1H/q+1;/p-1
InChIKeySJIGSNWCHDXHSI-UHFFFAOYSA-M
MW378.04 g/mol
LogP2.72
Rot. Bonds16

About (1-ethoxy-1-oxohexadecan-2-yl)-trimethylazanium chloride

(1-ethoxy-1-oxohexadecan-2-yl)-trimethylazanium chloride (PubChem CID 51059942) has the molecular formula C21H44ClNO2 and a molecular weight of 378.04 g/mol. Its IUPAC name is (1-ethoxy-1-oxohexadecan-2-yl)-trimethylazanium chloride.

Molecular Properties

Compound Name(1-ethoxy-1-oxohexadecan-2-yl)-trimethylazanium chloride
PubChem CID51059942
Molecular FormulaC21H44ClNO2
Molecular Weight378.04 g/mol
Exact Mass377.31
IUPAC Name(1-ethoxy-1-oxohexadecan-2-yl)-trimethylazanium chloride
SMILESCCCCCCCCCCCCCCC(C(=O)OCC)[N+](C)(C)C.[Cl-]
InChIInChI=1S/C21H44NO2.ClH/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20(22(3,4)5)21(23)24-7-2;/h20H,6-19H2,1-5H3;1H/q+1;/p-1
InChIKeySJIGSNWCHDXHSI-UHFFFAOYSA-M
XLogP2.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.04
LogP ≤ 52.72
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

(1-butoxy-1-oxohexadecan-2-yl)-trimethylazanium
CID 51059941
(1-butoxy-1-oxododecan-2-yl)-trimethylazanium
CID 51059959
(1-hexoxy-1-oxododecan-2-yl)-trimethylazanium bromide
CID 51059952
[(2S)-1-dodecoxy-5-nonacosan-15-yloxy-1,5-dioxopentan-2-yl]-trimethylazanium
CID 134205134
(1-cyclohexyloxy-1-oxododecan-2-yl)-trimethylazanium bromide
CID 51059954
ethyl 2-dodecyltetradecanoate
CID 125289764
ethyl 2-hexyloctanoate
CID 18373010
ethyl (2S)-2-hydroxytetracosanoate
CID 98049873
diethyl 2-octylbutanedioate
CID 15054026
ethyl 2-ethyldocosanoate
CID 175304380
2-iododecanoyl 2-iododecanoate
CID 171061308
methanesulfonic acid;2-(trimethylazaniumyl)icosanoate
CID 87353900

Frequently Asked Questions

What is the IUPAC name of (1-ethoxy-1-oxohexadecan-2-yl)-trimethylazanium chloride?
The IUPAC name of (1-ethoxy-1-oxohexadecan-2-yl)-trimethylazanium chloride (CID 51059942) is (1-ethoxy-1-oxohexadecan-2-yl)-trimethylazanium chloride.
What is the SMILES notation for (1-ethoxy-1-oxohexadecan-2-yl)-trimethylazanium chloride?
The canonical SMILES for (1-ethoxy-1-oxohexadecan-2-yl)-trimethylazanium chloride is CCCCCCCCCCCCCCC(C(=O)OCC)[N+](C)(C)C.[Cl-].
What is the InChIKey of (1-ethoxy-1-oxohexadecan-2-yl)-trimethylazanium chloride?
The InChIKey is SJIGSNWCHDXHSI-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H44NO2.ClH/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20(22(3,4)5)21(23)24-7-2;/h20H,6-19H2,1-5H3;1H/q+1;/p-1.
What are the key properties of (1-ethoxy-1-oxohexadecan-2-yl)-trimethylazanium chloride?
(1-ethoxy-1-oxohexadecan-2-yl)-trimethylazanium chloride has a molecular weight of 378.04 g/mol, XLogP of 2.72, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethoxy-1-oxohexadecan-2-yl)-trimethylazanium chloride is sourced from PubChem (CID 51059942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).