2-hydroxypropyl(trimethyl)azanium;octadecanoate

C24H51NO3 — CID 141310032

IUPAC2-hydroxypropyl(trimethyl)azanium;octadecanoate
SMILESCC(O)C[N+](C)(C)C.CCCCCCCCCCCCCCCCCC(=O)[O-]
InChIInChI=1S/C18H36O2.C6H16NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-6(8)5-7(2,3)4/h2-17H2,1H3,(H,19,20);6,8H,5H2,1-4H3/q;+1/p-1
InChIKeyGCJFTVLUZXUAKO-UHFFFAOYSA-M
MW401.68 g/mol
LogP5.07
Rot. Bonds18

About 2-hydroxypropyl(trimethyl)azanium;octadecanoate

2-hydroxypropyl(trimethyl)azanium;octadecanoate (PubChem CID 141310032) has the molecular formula C24H51NO3 and a molecular weight of 401.68 g/mol. Its IUPAC name is 2-hydroxypropyl(trimethyl)azanium;octadecanoate.

Molecular Properties

Compound Name2-hydroxypropyl(trimethyl)azanium;octadecanoate
PubChem CID141310032
Molecular FormulaC24H51NO3
Molecular Weight401.68 g/mol
Exact Mass401.39
IUPAC Name2-hydroxypropyl(trimethyl)azanium;octadecanoate
SMILESCC(O)C[N+](C)(C)C.CCCCCCCCCCCCCCCCCC(=O)[O-]
InChIInChI=1S/C18H36O2.C6H16NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-6(8)5-7(2,3)4/h2-17H2,1H3,(H,19,20);6,8H,5H2,1-4H3/q;+1/p-1
InChIKeyGCJFTVLUZXUAKO-UHFFFAOYSA-M
XLogP5.07
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.68
LogP ≤ 55.07
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;8-methylnonanoate
CID 86734985
hexanoate;trimethyl(nonyl)azanium
CID 139992279
bis(didecyl-(1-hydroxyethyl)-methylazanium);hexanedioate
CID 130404727
hexadecanoate;tetramethylazanium
CID 14251637
pentakis(cadmium(2+));decakis(decanoate)
CID 157126862
hexanoate;tris(propan-2-ol);zirconium
CID 87234011
11-[2-hydroxytetradecyl(dimethyl)azaniumyl]undecanoate
CID 88683102
CID 23623890
CID 23623890
octadecanoate
CID 3033836
bis(octadecanoate);platinum(2+)
CID 87233709
dihexadecyl(dimethyl)azanium;dodecanoate
CID 18702866
dimethyl(dioctadecyl)azanium;dodecanoate
CID 20560140

Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropyl(trimethyl)azanium;octadecanoate?
The IUPAC name of 2-hydroxypropyl(trimethyl)azanium;octadecanoate (CID 141310032) is 2-hydroxypropyl(trimethyl)azanium;octadecanoate.
What is the SMILES notation for 2-hydroxypropyl(trimethyl)azanium;octadecanoate?
The canonical SMILES for 2-hydroxypropyl(trimethyl)azanium;octadecanoate is CC(O)C[N+](C)(C)C.CCCCCCCCCCCCCCCCCC(=O)[O-].
What is the InChIKey of 2-hydroxypropyl(trimethyl)azanium;octadecanoate?
The InChIKey is GCJFTVLUZXUAKO-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H36O2.C6H16NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-6(8)5-7(2,3)4/h2-17H2,1H3,(H,19,20);6,8H,5H2,1-4H3/q;+1/p-1.
What are the key properties of 2-hydroxypropyl(trimethyl)azanium;octadecanoate?
2-hydroxypropyl(trimethyl)azanium;octadecanoate has a molecular weight of 401.68 g/mol, XLogP of 5.07, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropyl(trimethyl)azanium;octadecanoate is sourced from PubChem (CID 141310032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).