[(2R)-4-hexadecoxy-2-hydroxy-4-oxobutyl]-trimethylazanium chloride

C23H48ClNO3 — CID 10622113

IUPAC[(2R)-4-hexadecoxy-2-hydroxy-4-oxobutyl]-trimethylazanium chloride
SMILESCCCCCCCCCCCCCCCCOC(=O)C[C@@H](O)C[N+](C)(C)C.[Cl-]
InChIInChI=1S/C23H48NO3.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-27-23(26)20-22(25)21-24(2,3)4;/h22,25H,5-21H2,1-4H3;1H/q+1;/p-1/t22-;/m1./s1
InChIKeyNPMLWOSNQKBYAO-VZYDHVRKSA-M
MW422.09 g/mol
LogP2.47
Rot. Bonds19

About [(2R)-4-hexadecoxy-2-hydroxy-4-oxobutyl]-trimethylazanium chloride

[(2R)-4-hexadecoxy-2-hydroxy-4-oxobutyl]-trimethylazanium chloride (PubChem CID 10622113) has the molecular formula C23H48ClNO3 and a molecular weight of 422.09 g/mol. Its IUPAC name is [(2R)-4-hexadecoxy-2-hydroxy-4-oxobutyl]-trimethylazanium chloride.

Molecular Properties

Compound Name[(2R)-4-hexadecoxy-2-hydroxy-4-oxobutyl]-trimethylazanium chloride
PubChem CID10622113
Molecular FormulaC23H48ClNO3
Molecular Weight422.09 g/mol
Exact Mass421.33
IUPAC Name[(2R)-4-hexadecoxy-2-hydroxy-4-oxobutyl]-trimethylazanium chloride
SMILESCCCCCCCCCCCCCCCCOC(=O)C[C@@H](O)C[N+](C)(C)C.[Cl-]
InChIInChI=1S/C23H48NO3.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-27-23(26)20-22(25)21-24(2,3)4;/h22,25H,5-21H2,1-4H3;1H/q+1;/p-1/t22-;/m1./s1
InChIKeyNPMLWOSNQKBYAO-VZYDHVRKSA-M
XLogP2.47
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.09
LogP ≤ 52.47
H-Bond Donors ≤ 51
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

[(2S)-2-hydroxy-4-octadecoxy-4-oxobutyl]-trimethylazanium
CID 10840196
octadecyl 3-hydroxydocosanoate
CID 139650749
[(2R)-4-dodecoxy-2-heptanoyloxy-4-oxobutyl]-trimethylazanium chloride
CID 10528641
(4-ethoxy-2-hydroxy-4-oxobutyl)-trimethylazanium chloride
CID 13455329
trimethyl-[(2R)-4-oxo-2-undecanoyloxy-4-undecoxybutyl]azanium
CID 3006775
dodecyl 3-hydroxybutanoate
CID 18955122
octadecyl 3,7-dihydroxyheptanoate
CID 174306119
nonyl 4-hydroxy-3-methylpentanoate
CID 19013949
1-O-ethyl 4-O-octyl 2-hydroxybutanedioate
CID 87357660
nonyl 3-methylbutanoate
CID 5463914
8-[12-[8-(5-decoxy-3-hydroxy-5-oxopentanoyl)oxyoctanoyloxy]dodecanoyloxy]octanoic acid
CID 25213452
(4-butoxy-2-heptanoyloxy-4-oxobutyl)-trimethylazanium
CID 6426930

Frequently Asked Questions

What is the IUPAC name of [(2R)-4-hexadecoxy-2-hydroxy-4-oxobutyl]-trimethylazanium chloride?
The IUPAC name of [(2R)-4-hexadecoxy-2-hydroxy-4-oxobutyl]-trimethylazanium chloride (CID 10622113) is [(2R)-4-hexadecoxy-2-hydroxy-4-oxobutyl]-trimethylazanium chloride.
What is the SMILES notation for [(2R)-4-hexadecoxy-2-hydroxy-4-oxobutyl]-trimethylazanium chloride?
The canonical SMILES for [(2R)-4-hexadecoxy-2-hydroxy-4-oxobutyl]-trimethylazanium chloride is CCCCCCCCCCCCCCCCOC(=O)C[C@@H](O)C[N+](C)(C)C.[Cl-].
What is the InChIKey of [(2R)-4-hexadecoxy-2-hydroxy-4-oxobutyl]-trimethylazanium chloride?
The InChIKey is NPMLWOSNQKBYAO-VZYDHVRKSA-M. The full InChI is InChI=1S/C23H48NO3.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-27-23(26)20-22(25)21-24(2,3)4;/h22,25H,5-21H2,1-4H3;1H/q+1;/p-1/t22-;/m1./s1.
What are the key properties of [(2R)-4-hexadecoxy-2-hydroxy-4-oxobutyl]-trimethylazanium chloride?
[(2R)-4-hexadecoxy-2-hydroxy-4-oxobutyl]-trimethylazanium chloride has a molecular weight of 422.09 g/mol, XLogP of 2.47, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-hexadecoxy-2-hydroxy-4-oxobutyl]-trimethylazanium chloride is sourced from PubChem (CID 10622113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).