trimethyl-[(E)-octadec-9-enyl]azanium hydroxide

C21H45NO — CID 87880829

IUPACtrimethyl-[(E)-octadec-9-enyl]azanium hydroxide
SMILESCCCCCCCC/C=C/CCCCCCCC[N+](C)(C)C.[OH-]
InChIInChI=1S/C21H44N.H2O/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4;/h12-13H,5-11,14-21H2,1-4H3;1H2/q+1;/p-1/b13-12+;
InChIKeyWGUUGXAPGLZYGS-UEIGIMKUSA-M
MW327.60 g/mol
LogP6.55
Rot. Bonds16

About trimethyl-[(E)-octadec-9-enyl]azanium hydroxide

trimethyl-[(E)-octadec-9-enyl]azanium hydroxide (PubChem CID 87880829) has the molecular formula C21H45NO and a molecular weight of 327.60 g/mol. Its IUPAC name is trimethyl-[(E)-octadec-9-enyl]azanium hydroxide.

Molecular Properties

Compound Nametrimethyl-[(E)-octadec-9-enyl]azanium hydroxide
PubChem CID87880829
Molecular FormulaC21H45NO
Molecular Weight327.60 g/mol
Exact Mass327.35
IUPAC Nametrimethyl-[(E)-octadec-9-enyl]azanium hydroxide
SMILESCCCCCCCC/C=C/CCCCCCCC[N+](C)(C)C.[OH-]
InChIInChI=1S/C21H44N.H2O/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4;/h12-13H,5-11,14-21H2,1-4H3;1H2/q+1;/p-1/b13-12+;
InChIKeyWGUUGXAPGLZYGS-UEIGIMKUSA-M
XLogP6.55
TPSA30.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.60
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

trimethyl-[(9Z,12Z)-octadeca-9,12-dienyl]azanium chloride
CID 71587378
dimethyl-bis(octadec-9-enyl)azanium hydroxide
CID 173237663
icosyl(trimethyl)azanium hydroxide
CID 21324498
trimethyl(tetradecyl)azanium
CID 14251
trimethyl(pentatriacontyl)azanium
CID 118223294
trimethyl(nonatetracontyl)azanium
CID 118223275
pentakis(decyl(trimethyl)azanium);pentachloride
CID 158242115
trimethyl(octyl)azanium;trihydrobromide
CID 173358284
dodecyl(trimethyl)azanium;trimethyl(tetradecyl)azanium;dichloride
CID 156699611
trimethyl(pentacontyl)azanium bromide
CID 118223247
hexadecyl(trimethyl)azanium;propane
CID 174976794
hexadecyl(trimethyl)azanium;trihydroiodide
CID 173462414

Frequently Asked Questions

What is the IUPAC name of trimethyl-[(E)-octadec-9-enyl]azanium hydroxide?
The IUPAC name of trimethyl-[(E)-octadec-9-enyl]azanium hydroxide (CID 87880829) is trimethyl-[(E)-octadec-9-enyl]azanium hydroxide.
What is the SMILES notation for trimethyl-[(E)-octadec-9-enyl]azanium hydroxide?
The canonical SMILES for trimethyl-[(E)-octadec-9-enyl]azanium hydroxide is CCCCCCCC/C=C/CCCCCCCC[N+](C)(C)C.[OH-].
What is the InChIKey of trimethyl-[(E)-octadec-9-enyl]azanium hydroxide?
The InChIKey is WGUUGXAPGLZYGS-UEIGIMKUSA-M. The full InChI is InChI=1S/C21H44N.H2O/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4;/h12-13H,5-11,14-21H2,1-4H3;1H2/q+1;/p-1/b13-12+;.
What are the key properties of trimethyl-[(E)-octadec-9-enyl]azanium hydroxide?
trimethyl-[(E)-octadec-9-enyl]azanium hydroxide has a molecular weight of 327.60 g/mol, XLogP of 6.55, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[(E)-octadec-9-enyl]azanium hydroxide is sourced from PubChem (CID 87880829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).