2-hydroxypropyl(trimethyl)azanium;8-methylnonanoate

C16H35NO3 — CID 86734985

IUPAC2-hydroxypropyl(trimethyl)azanium;8-methylnonanoate
SMILESCC(C)CCCCCCC(=O)[O-].CC(O)C[N+](C)(C)C
InChIInChI=1S/C10H20O2.C6H16NO/c1-9(2)7-5-3-4-6-8-10(11)12;1-6(8)5-7(2,3)4/h9H,3-8H2,1-2H3,(H,11,12);6,8H,5H2,1-4H3/q;+1/p-1
InChIKeyYBDJLUDNJYPDJT-UHFFFAOYSA-M
MW289.46 g/mol
LogP1.81
Rot. Bonds9

About 2-hydroxypropyl(trimethyl)azanium;8-methylnonanoate

2-hydroxypropyl(trimethyl)azanium;8-methylnonanoate (PubChem CID 86734985) has the molecular formula C16H35NO3 and a molecular weight of 289.46 g/mol. Its IUPAC name is 2-hydroxypropyl(trimethyl)azanium;8-methylnonanoate.

Molecular Properties

Compound Name2-hydroxypropyl(trimethyl)azanium;8-methylnonanoate
PubChem CID86734985
Molecular FormulaC16H35NO3
Molecular Weight289.46 g/mol
Exact Mass289.26
IUPAC Name2-hydroxypropyl(trimethyl)azanium;8-methylnonanoate
SMILESCC(C)CCCCCCC(=O)[O-].CC(O)C[N+](C)(C)C
InChIInChI=1S/C10H20O2.C6H16NO/c1-9(2)7-5-3-4-6-8-10(11)12;1-6(8)5-7(2,3)4/h9H,3-8H2,1-2H3,(H,11,12);6,8H,5H2,1-4H3/q;+1/p-1
InChIKeyYBDJLUDNJYPDJT-UHFFFAOYSA-M
XLogP1.81
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.46
LogP ≤ 51.81
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

2-hydroxypropyl(trimethyl)azanium;octadecanoate
CID 141310032
sodium 13-methyltetradecanoate
CID 44515571
tetrakis(7-methyloctanoate);zirconium(4+)
CID 57346765
calcium bis(16-methylheptadecanoate)
CID 6453880
6-methylheptanoate;rubidium(1+)
CID 88757744
tris(6-methylheptanoate);terbium(3+)
CID 175061376
mercury(1+);6-methylheptanoate
CID 175025687
antimony(3+);decanoate;bis(6-methylheptanoate)
CID 20517200
7-hydroxyoctanoate
CID 20848985
11-[2-hydroxytetradecyl(dimethyl)azaniumyl]undecanoate
CID 88683102
sodium 5-methylhexanoate
CID 58914873
hexylazanium;16-methylheptadecanoate
CID 154824431

Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropyl(trimethyl)azanium;8-methylnonanoate?
The IUPAC name of 2-hydroxypropyl(trimethyl)azanium;8-methylnonanoate (CID 86734985) is 2-hydroxypropyl(trimethyl)azanium;8-methylnonanoate.
What is the SMILES notation for 2-hydroxypropyl(trimethyl)azanium;8-methylnonanoate?
The canonical SMILES for 2-hydroxypropyl(trimethyl)azanium;8-methylnonanoate is CC(C)CCCCCCC(=O)[O-].CC(O)C[N+](C)(C)C.
What is the InChIKey of 2-hydroxypropyl(trimethyl)azanium;8-methylnonanoate?
The InChIKey is YBDJLUDNJYPDJT-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H20O2.C6H16NO/c1-9(2)7-5-3-4-6-8-10(11)12;1-6(8)5-7(2,3)4/h9H,3-8H2,1-2H3,(H,11,12);6,8H,5H2,1-4H3/q;+1/p-1.
What are the key properties of 2-hydroxypropyl(trimethyl)azanium;8-methylnonanoate?
2-hydroxypropyl(trimethyl)azanium;8-methylnonanoate has a molecular weight of 289.46 g/mol, XLogP of 1.81, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropyl(trimethyl)azanium;8-methylnonanoate is sourced from PubChem (CID 86734985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).