hexanoate;trimethyl(nonyl)azanium

C18H39NO2 — CID 139992279

IUPAChexanoate;trimethyl(nonyl)azanium
SMILESCCCCCC(=O)[O-].CCCCCCCCC[N+](C)(C)C
InChIInChI=1S/C12H28N.C6H12O2/c1-5-6-7-8-9-10-11-12-13(2,3)4;1-2-3-4-5-6(7)8/h5-12H2,1-4H3;2-5H2,1H3,(H,7,8)/q+1;/p-1
InChIKeyHIWGDTOXWWQTPW-UHFFFAOYSA-M
MW301.52 g/mol
LogP3.76
Rot. Bonds12

About hexanoate;trimethyl(nonyl)azanium

hexanoate;trimethyl(nonyl)azanium (PubChem CID 139992279) has the molecular formula C18H39NO2 and a molecular weight of 301.52 g/mol. Its IUPAC name is hexanoate;trimethyl(nonyl)azanium.

Molecular Properties

Compound Namehexanoate;trimethyl(nonyl)azanium
PubChem CID139992279
Molecular FormulaC18H39NO2
Molecular Weight301.52 g/mol
Exact Mass301.30
IUPAC Namehexanoate;trimethyl(nonyl)azanium
SMILESCCCCCC(=O)[O-].CCCCCCCCC[N+](C)(C)C
InChIInChI=1S/C12H28N.C6H12O2/c1-5-6-7-8-9-10-11-12-13(2,3)4;1-2-3-4-5-6(7)8/h5-12H2,1-4H3;2-5H2,1H3,(H,7,8)/q+1;/p-1
InChIKeyHIWGDTOXWWQTPW-UHFFFAOYSA-M
XLogP3.76
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.52
LogP ≤ 53.76
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
16-(trimethylazaniumyl)hexadecanoate
CID 172771890
trimethyl(undecyl)azanium acetate
CID 174998472
dihexadecyl(dimethyl)azanium;dodecanoate
CID 18702866
dimethyl(dioctadecyl)azanium;dodecanoate
CID 20560140
8-[decyl(dimethyl)azaniumyl]octanoate
CID 175686111
bis(trimethyl(tetradecyl)azanium);carbonate
CID 118467100
bis(hexadecyl(trimethyl)azanium);carbonate
CID 15617077
hexadecanoate;tetramethylazanium
CID 14251637
10-(tributylazaniumyl)decanoate
CID 172737661
19-(tributylazaniumyl)nonadecanoate
CID 172767534
CID 23623890
CID 23623890

Frequently Asked Questions

What is the IUPAC name of hexanoate;trimethyl(nonyl)azanium?
The IUPAC name of hexanoate;trimethyl(nonyl)azanium (CID 139992279) is hexanoate;trimethyl(nonyl)azanium.
What is the SMILES notation for hexanoate;trimethyl(nonyl)azanium?
The canonical SMILES for hexanoate;trimethyl(nonyl)azanium is CCCCCC(=O)[O-].CCCCCCCCC[N+](C)(C)C.
What is the InChIKey of hexanoate;trimethyl(nonyl)azanium?
The InChIKey is HIWGDTOXWWQTPW-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H28N.C6H12O2/c1-5-6-7-8-9-10-11-12-13(2,3)4;1-2-3-4-5-6(7)8/h5-12H2,1-4H3;2-5H2,1H3,(H,7,8)/q+1;/p-1.
What are the key properties of hexanoate;trimethyl(nonyl)azanium?
hexanoate;trimethyl(nonyl)azanium has a molecular weight of 301.52 g/mol, XLogP of 3.76, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexanoate;trimethyl(nonyl)azanium is sourced from PubChem (CID 139992279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).