hexadecyl-dimethyl-(2-oxoethyl)azanium

C20H42NO+ — CID 100926367

IUPAChexadecyl-dimethyl-(2-oxoethyl)azanium
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)CC=O
InChIInChI=1S/C20H42NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(2,3)19-20-22/h20H,4-19H2,1-3H3/q+1
InChIKeyCCGBWPREFCWEGT-UHFFFAOYSA-N
MW312.56 g/mol
LogP5.74
Rot. Bonds17

About hexadecyl-dimethyl-(2-oxoethyl)azanium

hexadecyl-dimethyl-(2-oxoethyl)azanium (PubChem CID 100926367) has the molecular formula C20H42NO+ and a molecular weight of 312.56 g/mol. Its IUPAC name is hexadecyl-dimethyl-(2-oxoethyl)azanium.

Molecular Properties

Compound Namehexadecyl-dimethyl-(2-oxoethyl)azanium
PubChem CID100926367
Molecular FormulaC20H42NO+
Molecular Weight312.56 g/mol
Exact Mass312.33
IUPAC Namehexadecyl-dimethyl-(2-oxoethyl)azanium
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)CC=O
InChIInChI=1S/C20H42NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(2,3)19-20-22/h20H,4-19H2,1-3H3/q+1
InChIKeyCCGBWPREFCWEGT-UHFFFAOYSA-N
XLogP5.74
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.56
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

didecyl-methyl-(2-oxoethyl)azanium
CID 23124070
hexyl-dimethyl-prop-2-enylazanium
CID 123825197
decyl-heptadecyl-dimethylazanium
CID 22158969
dimethyl-pentyl-tridecylazanium
CID 160884159
heptyl-dimethyl-undecylazanium
CID 122480849
decyl-dimethyl-tetradecylazanium
CID 13075680
decyl-hexadecyl-dimethylazanium
CID 102585787
dimethyl-octadecyl-tricosylazanium
CID 158669819
decyl-[4-[decyl(dimethyl)azaniumyl]butyl]-dimethylazanium
CID 12958280
icosyl-[6-[icosyl(dimethyl)azaniumyl]hexyl]-dimethylazanium
CID 154725315
decyl-[12-[decyl(dimethyl)azaniumyl]dodecyl]-dimethylazanium
CID 12958288
dodecyl-dimethyl-undecylazanium
CID 21491028

Frequently Asked Questions

What is the IUPAC name of hexadecyl-dimethyl-(2-oxoethyl)azanium?
The IUPAC name of hexadecyl-dimethyl-(2-oxoethyl)azanium (CID 100926367) is hexadecyl-dimethyl-(2-oxoethyl)azanium.
What is the SMILES notation for hexadecyl-dimethyl-(2-oxoethyl)azanium?
The canonical SMILES for hexadecyl-dimethyl-(2-oxoethyl)azanium is CCCCCCCCCCCCCCCC[N+](C)(C)CC=O.
What is the InChIKey of hexadecyl-dimethyl-(2-oxoethyl)azanium?
The InChIKey is CCGBWPREFCWEGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H42NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(2,3)19-20-22/h20H,4-19H2,1-3H3/q+1.
What are the key properties of hexadecyl-dimethyl-(2-oxoethyl)azanium?
hexadecyl-dimethyl-(2-oxoethyl)azanium has a molecular weight of 312.56 g/mol, XLogP of 5.74, 17 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl-dimethyl-(2-oxoethyl)azanium is sourced from PubChem (CID 100926367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).