(2-hydroxy-3-oxohexadecyl)-trimethylazanium chloride

C19H40ClNO2 — CID 118293432

IUPAC(2-hydroxy-3-oxohexadecyl)-trimethylazanium chloride
SMILESCCCCCCCCCCCCCC(=O)C(O)C[N+](C)(C)C.[Cl-]
InChIInChI=1S/C19H40NO2.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-18(21)19(22)17-20(2,3)4;/h19,22H,5-17H2,1-4H3;1H/q+1;/p-1
InChIKeyYAQBQWXWZZXRKZ-UHFFFAOYSA-M
MW349.99 g/mol
LogP1.33
Rot. Bonds15

About (2-hydroxy-3-oxohexadecyl)-trimethylazanium chloride

(2-hydroxy-3-oxohexadecyl)-trimethylazanium chloride (PubChem CID 118293432) has the molecular formula C19H40ClNO2 and a molecular weight of 349.99 g/mol. Its IUPAC name is (2-hydroxy-3-oxohexadecyl)-trimethylazanium chloride.

Molecular Properties

Compound Name(2-hydroxy-3-oxohexadecyl)-trimethylazanium chloride
PubChem CID118293432
Molecular FormulaC19H40ClNO2
Molecular Weight349.99 g/mol
Exact Mass349.27
IUPAC Name(2-hydroxy-3-oxohexadecyl)-trimethylazanium chloride
SMILESCCCCCCCCCCCCCC(=O)C(O)C[N+](C)(C)C.[Cl-]
InChIInChI=1S/C19H40NO2.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-18(21)19(22)17-20(2,3)4;/h19,22H,5-17H2,1-4H3;1H/q+1;/p-1
InChIKeyYAQBQWXWZZXRKZ-UHFFFAOYSA-M
XLogP1.33
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.99
LogP ≤ 51.33
H-Bond Donors ≤ 51
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

(2-hydroxy-3-oxooctyl)-trimethylazanium
CID 23183496
(2-hydroxy-3-oxoicosyl)-dimethyl-octadecylazanium
CID 87530865
(6-amino-2-hydroxy-3-oxohexyl)-trimethylazanium;chloride;hydrochloride
CID 21126986
(11S)-11-hydroxyicosan-10-one
CID 98053519
(9S)-9-hydroxyhexadecan-8-one
CID 97045447
15-hydroxyoctacosan-14-one
CID 11270216
(9R)-9-hydroxyhexadecan-8-one
CID 97045448
[3-oxo-1-(trimethylazaniumyl)docosan-2-yl]oxyphosphanide
CID 175063853
(3-carboxy-2-hydroxy-4-oxononyl)-trimethylazanium
CID 22601733
[3-oxo-1-(trimethylazaniumyl)tetradecan-2-yl]oxyphosphanide
CID 174532261
(2-hexadecanoyl-4-oxononadecyl)-trimethylazanium
CID 19378411
[3-oxo-1-(trimethylazaniumyl)nonadecan-2-yl]oxyphosphanide
CID 175437106

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-3-oxohexadecyl)-trimethylazanium chloride?
The IUPAC name of (2-hydroxy-3-oxohexadecyl)-trimethylazanium chloride (CID 118293432) is (2-hydroxy-3-oxohexadecyl)-trimethylazanium chloride.
What is the SMILES notation for (2-hydroxy-3-oxohexadecyl)-trimethylazanium chloride?
The canonical SMILES for (2-hydroxy-3-oxohexadecyl)-trimethylazanium chloride is CCCCCCCCCCCCCC(=O)C(O)C[N+](C)(C)C.[Cl-].
What is the InChIKey of (2-hydroxy-3-oxohexadecyl)-trimethylazanium chloride?
The InChIKey is YAQBQWXWZZXRKZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H40NO2.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-18(21)19(22)17-20(2,3)4;/h19,22H,5-17H2,1-4H3;1H/q+1;/p-1.
What are the key properties of (2-hydroxy-3-oxohexadecyl)-trimethylazanium chloride?
(2-hydroxy-3-oxohexadecyl)-trimethylazanium chloride has a molecular weight of 349.99 g/mol, XLogP of 1.33, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-3-oxohexadecyl)-trimethylazanium chloride is sourced from PubChem (CID 118293432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).