1,3-dihydroxyoctadec-4-en-2-yl(trimethyl)azanium

C21H44NO2+ — CID 5007251

IUPAC1,3-dihydroxyoctadec-4-en-2-yl(trimethyl)azanium
SMILESCCCCCCCCCCCCCC=CC(O)C(CO)[N+](C)(C)C
InChIInChI=1S/C21H44NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(24)20(19-23)22(2,3)4/h17-18,20-21,23-24H,5-16,19H2,1-4H3/q+1
InChIKeyXOKJULOVXVISRP-UHFFFAOYSA-N
MW342.59 g/mol
LogP4.67
Rot. Bonds16

About 1,3-dihydroxyoctadec-4-en-2-yl(trimethyl)azanium

1,3-dihydroxyoctadec-4-en-2-yl(trimethyl)azanium (PubChem CID 5007251) has the molecular formula C21H44NO2+ and a molecular weight of 342.59 g/mol. Its IUPAC name is 1,3-dihydroxyoctadec-4-en-2-yl(trimethyl)azanium.

Molecular Properties

Compound Name1,3-dihydroxyoctadec-4-en-2-yl(trimethyl)azanium
PubChem CID5007251
Molecular FormulaC21H44NO2+
Molecular Weight342.59 g/mol
Exact Mass342.34
IUPAC Name1,3-dihydroxyoctadec-4-en-2-yl(trimethyl)azanium
SMILESCCCCCCCCCCCCCC=CC(O)C(CO)[N+](C)(C)C
InChIInChI=1S/C21H44NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(24)20(19-23)22(2,3)4/h17-18,20-21,23-24H,5-16,19H2,1-4H3/q+1
InChIKeyXOKJULOVXVISRP-UHFFFAOYSA-N
XLogP4.67
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.59
LogP ≤ 54.67
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 1,3-dihydroxyoctadec-4-en-2-yl(trimethyl)azanium?
The IUPAC name of 1,3-dihydroxyoctadec-4-en-2-yl(trimethyl)azanium (CID 5007251) is 1,3-dihydroxyoctadec-4-en-2-yl(trimethyl)azanium.
What is the SMILES notation for 1,3-dihydroxyoctadec-4-en-2-yl(trimethyl)azanium?
The canonical SMILES for 1,3-dihydroxyoctadec-4-en-2-yl(trimethyl)azanium is CCCCCCCCCCCCCC=CC(O)C(CO)[N+](C)(C)C.
What is the InChIKey of 1,3-dihydroxyoctadec-4-en-2-yl(trimethyl)azanium?
The InChIKey is XOKJULOVXVISRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H44NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(24)20(19-23)22(2,3)4/h17-18,20-21,23-24H,5-16,19H2,1-4H3/q+1.
What are the key properties of 1,3-dihydroxyoctadec-4-en-2-yl(trimethyl)azanium?
1,3-dihydroxyoctadec-4-en-2-yl(trimethyl)azanium has a molecular weight of 342.59 g/mol, XLogP of 4.67, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydroxyoctadec-4-en-2-yl(trimethyl)azanium is sourced from PubChem (CID 5007251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).