[(12R)-12-hydroxyoctadec-9-enyl]-trimethylazanium

C21H44NO+ — CID 54221014

IUPAC[(12R)-12-hydroxyoctadec-9-enyl]-trimethylazanium
SMILESCCCCCC[C@@H](O)CC=CCCCCCCCC[N+](C)(C)C
InChIInChI=1S/C21H44NO/c1-5-6-7-15-18-21(23)19-16-13-11-9-8-10-12-14-17-20-22(2,3)4/h13,16,21,23H,5-12,14-15,17-20H2,1-4H3/q+1/t21-/m1/s1
InChIKeyQCPDLIVXMZGOFK-OAQYLSRUSA-N
MW326.59 g/mol
LogP5.70
Rot. Bonds16

About [(12R)-12-hydroxyoctadec-9-enyl]-trimethylazanium

[(12R)-12-hydroxyoctadec-9-enyl]-trimethylazanium (PubChem CID 54221014) has the molecular formula C21H44NO+ and a molecular weight of 326.59 g/mol. Its IUPAC name is [(12R)-12-hydroxyoctadec-9-enyl]-trimethylazanium.

Molecular Properties

Compound Name[(12R)-12-hydroxyoctadec-9-enyl]-trimethylazanium
PubChem CID54221014
Molecular FormulaC21H44NO+
Molecular Weight326.59 g/mol
Exact Mass326.34
IUPAC Name[(12R)-12-hydroxyoctadec-9-enyl]-trimethylazanium
SMILESCCCCCC[C@@H](O)CC=CCCCCCCCC[N+](C)(C)C
InChIInChI=1S/C21H44NO/c1-5-6-7-15-18-21(23)19-16-13-11-9-8-10-12-14-17-20-22(2,3)4/h13,16,21,23H,5-12,14-15,17-20H2,1-4H3/q+1/t21-/m1/s1
InChIKeyQCPDLIVXMZGOFK-OAQYLSRUSA-N
XLogP5.70
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.59
LogP ≤ 55.70
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of [(12R)-12-hydroxyoctadec-9-enyl]-trimethylazanium?
The IUPAC name of [(12R)-12-hydroxyoctadec-9-enyl]-trimethylazanium (CID 54221014) is [(12R)-12-hydroxyoctadec-9-enyl]-trimethylazanium.
What is the SMILES notation for [(12R)-12-hydroxyoctadec-9-enyl]-trimethylazanium?
The canonical SMILES for [(12R)-12-hydroxyoctadec-9-enyl]-trimethylazanium is CCCCCC[C@@H](O)CC=CCCCCCCCC[N+](C)(C)C.
What is the InChIKey of [(12R)-12-hydroxyoctadec-9-enyl]-trimethylazanium?
The InChIKey is QCPDLIVXMZGOFK-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H44NO/c1-5-6-7-15-18-21(23)19-16-13-11-9-8-10-12-14-17-20-22(2,3)4/h13,16,21,23H,5-12,14-15,17-20H2,1-4H3/q+1/t21-/m1/s1.
What are the key properties of [(12R)-12-hydroxyoctadec-9-enyl]-trimethylazanium?
[(12R)-12-hydroxyoctadec-9-enyl]-trimethylazanium has a molecular weight of 326.59 g/mol, XLogP of 5.70, 16 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(12R)-12-hydroxyoctadec-9-enyl]-trimethylazanium is sourced from PubChem (CID 54221014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).