16-(trimethylazaniumyl)hexadecanoate

C19H39NO2 — CID 172771890

IUPAC16-(trimethylazaniumyl)hexadecanoate
SMILESC[N+](C)(C)CCCCCCCCCCCCCCCC(=O)[O-]
InChIInChI=1S/C19H39NO2/c1-20(2,3)18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19(21)22/h4-18H2,1-3H3
InChIKeyNBKSYCYPWIZMBS-UHFFFAOYSA-N
MW313.53 g/mol
LogP3.90
Rot. Bonds16

About 16-(trimethylazaniumyl)hexadecanoate

16-(trimethylazaniumyl)hexadecanoate (PubChem CID 172771890) has the molecular formula C19H39NO2 and a molecular weight of 313.53 g/mol. Its IUPAC name is 16-(trimethylazaniumyl)hexadecanoate.

Molecular Properties

Compound Name16-(trimethylazaniumyl)hexadecanoate
PubChem CID172771890
Molecular FormulaC19H39NO2
Molecular Weight313.53 g/mol
Exact Mass313.30
IUPAC Name16-(trimethylazaniumyl)hexadecanoate
SMILESC[N+](C)(C)CCCCCCCCCCCCCCCC(=O)[O-]
InChIInChI=1S/C19H39NO2/c1-20(2,3)18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19(21)22/h4-18H2,1-3H3
InChIKeyNBKSYCYPWIZMBS-UHFFFAOYSA-N
XLogP3.90
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.53
LogP ≤ 53.90
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

14-(trimethylazaniumyl)tetradecanoate
CID 172851889
hexanoate;trimethyl(nonyl)azanium
CID 139992279
2-hydroxyethyl(trimethyl)azanium;12-hydroxy-12-oxododecanoate
CID 159467086
11-oxo-11-[2-(trimethylazaniumyl)ethoxy]undecanoate
CID 154704683
trimethyl(undecyl)azanium acetate
CID 174998472
tridecanedioate
CID 6994474
dimethyl(dioctadecyl)azanium;dodecanoate
CID 20560140
8-[decyl(dimethyl)azaniumyl]octanoate
CID 175686111
dihexadecyl(dimethyl)azanium;dodecanoate
CID 18702866
6-carboxyhexyl(trimethyl)azanium
CID 70691026
hexadecanoate;tetramethylazanium
CID 14251637
bis(hexadecyl(trimethyl)azanium);carbonate
CID 15617077

Frequently Asked Questions

What is the IUPAC name of 16-(trimethylazaniumyl)hexadecanoate?
The IUPAC name of 16-(trimethylazaniumyl)hexadecanoate (CID 172771890) is 16-(trimethylazaniumyl)hexadecanoate.
What is the SMILES notation for 16-(trimethylazaniumyl)hexadecanoate?
The canonical SMILES for 16-(trimethylazaniumyl)hexadecanoate is C[N+](C)(C)CCCCCCCCCCCCCCCC(=O)[O-].
What is the InChIKey of 16-(trimethylazaniumyl)hexadecanoate?
The InChIKey is NBKSYCYPWIZMBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H39NO2/c1-20(2,3)18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19(21)22/h4-18H2,1-3H3.
What are the key properties of 16-(trimethylazaniumyl)hexadecanoate?
16-(trimethylazaniumyl)hexadecanoate has a molecular weight of 313.53 g/mol, XLogP of 3.90, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(trimethylazaniumyl)hexadecanoate is sourced from PubChem (CID 172771890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).