trimethyl(octadec-9-enoyl)azanium hydroxide

C21H43NO2 — CID 173182408

IUPACtrimethyl(octadec-9-enoyl)azanium hydroxide
SMILESCCCCCCCCC=CCCCCCCCC(=O)[N+](C)(C)C.[OH-]
InChIInChI=1S/C21H42NO.H2O/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(23)22(2,3)4;/h12-13H,5-11,14-20H2,1-4H3;1H2/q+1;/p-1
InChIKeyBKHCLLSCOQEJIS-UHFFFAOYSA-M
MW341.58 g/mol
LogP6.08
Rot. Bonds15

About trimethyl(octadec-9-enoyl)azanium hydroxide

trimethyl(octadec-9-enoyl)azanium hydroxide (PubChem CID 173182408) has the molecular formula C21H43NO2 and a molecular weight of 341.58 g/mol. Its IUPAC name is trimethyl(octadec-9-enoyl)azanium hydroxide.

Molecular Properties

Compound Nametrimethyl(octadec-9-enoyl)azanium hydroxide
PubChem CID173182408
Molecular FormulaC21H43NO2
Molecular Weight341.58 g/mol
Exact Mass341.33
IUPAC Nametrimethyl(octadec-9-enoyl)azanium hydroxide
SMILESCCCCCCCCC=CCCCCCCCC(=O)[N+](C)(C)C.[OH-]
InChIInChI=1S/C21H42NO.H2O/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(23)22(2,3)4;/h12-13H,5-11,14-20H2,1-4H3;1H2/q+1;/p-1
InChIKeyBKHCLLSCOQEJIS-UHFFFAOYSA-M
XLogP6.08
TPSA47.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.58
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tris(trimethyl-[(Z)-octadec-9-enoyl]azanium);phosphate
CID 174779295
dihydroxy-methyl-octadec-9-enoylazanium chloride
CID 173430106
dibutyl-di(octadec-9-enoyl)azanium bromide
CID 173436023
1-hydroxyethyl-dimethyl-[(Z)-octadec-9-enoyl]azanium chloride
CID 174537940
(E)-triacont-15-ene-8,23-dione
CID 11849500
dipotassium;(Z)-octadec-9-enoic acid;oxalate
CID 173439373
trimethyl(pentanoyl)azanium
CID 21116715
dimethyl-[(Z)-octadec-9-enoyl]-[(Z)-2-oxononadec-10-enyl]azanium;propane;chloride
CID 170160595
[(Z)-docos-13-enoyl]-dimethyl-prop-2-enylazanium chloride
CID 174902926
potassium;hydride;(Z)-tetracos-15-enoic acid
CID 174974374
potassium (E)-(1,2,3,7,8-13C5)octadec-9-enoate
CID 71309848
tris(octadec-9-enoate);thulium(3+)
CID 173065522

Frequently Asked Questions

What is the IUPAC name of trimethyl(octadec-9-enoyl)azanium hydroxide?
The IUPAC name of trimethyl(octadec-9-enoyl)azanium hydroxide (CID 173182408) is trimethyl(octadec-9-enoyl)azanium hydroxide.
What is the SMILES notation for trimethyl(octadec-9-enoyl)azanium hydroxide?
The canonical SMILES for trimethyl(octadec-9-enoyl)azanium hydroxide is CCCCCCCCC=CCCCCCCCC(=O)[N+](C)(C)C.[OH-].
What is the InChIKey of trimethyl(octadec-9-enoyl)azanium hydroxide?
The InChIKey is BKHCLLSCOQEJIS-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H42NO.H2O/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(23)22(2,3)4;/h12-13H,5-11,14-20H2,1-4H3;1H2/q+1;/p-1.
What are the key properties of trimethyl(octadec-9-enoyl)azanium hydroxide?
trimethyl(octadec-9-enoyl)azanium hydroxide has a molecular weight of 341.58 g/mol, XLogP of 6.08, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl(octadec-9-enoyl)azanium hydroxide is sourced from PubChem (CID 173182408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).