[(Z)-3-hydroxypentacos-16-enyl]-trimethylazanium

C28H58NO+ — CID 87593766

IUPAC[(Z)-3-hydroxypentacos-16-enyl]-trimethylazanium
SMILESCCCCCCCC/C=C\CCCCCCCCCCCCC(O)CC[N+](C)(C)C
InChIInChI=1S/C28H58NO/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-28(30)26-27-29(2,3)4/h12-13,28,30H,5-11,14-27H2,1-4H3/q+1/b13-12-
InChIKeyDCEJEGFOVCFOBD-SEYXRHQNSA-N
MW424.78 g/mol
LogP8.43
Rot. Bonds23

About [(Z)-3-hydroxypentacos-16-enyl]-trimethylazanium

[(Z)-3-hydroxypentacos-16-enyl]-trimethylazanium (PubChem CID 87593766) has the molecular formula C28H58NO+ and a molecular weight of 424.78 g/mol. Its IUPAC name is [(Z)-3-hydroxypentacos-16-enyl]-trimethylazanium.

Molecular Properties

Compound Name[(Z)-3-hydroxypentacos-16-enyl]-trimethylazanium
PubChem CID87593766
Molecular FormulaC28H58NO+
Molecular Weight424.78 g/mol
Exact Mass424.45
IUPAC Name[(Z)-3-hydroxypentacos-16-enyl]-trimethylazanium
SMILESCCCCCCCC/C=C\CCCCCCCCCCCCC(O)CC[N+](C)(C)C
InChIInChI=1S/C28H58NO/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-28(30)26-27-29(2,3)4/h12-13,28,30H,5-11,14-27H2,1-4H3/q+1/b13-12-
InChIKeyDCEJEGFOVCFOBD-SEYXRHQNSA-N
XLogP8.43
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds23
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.78
LogP ≤ 58.43
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 [(Z)-3-hydroxypentacos-16-enyl]-trimethylazanium?
The IUPAC name of [(Z)-3-hydroxypentacos-16-enyl]-trimethylazanium (CID 87593766) is [(Z)-3-hydroxypentacos-16-enyl]-trimethylazanium.
What is the SMILES notation for [(Z)-3-hydroxypentacos-16-enyl]-trimethylazanium?
The canonical SMILES for [(Z)-3-hydroxypentacos-16-enyl]-trimethylazanium is CCCCCCCC/C=C\CCCCCCCCCCCCC(O)CC[N+](C)(C)C.
What is the InChIKey of [(Z)-3-hydroxypentacos-16-enyl]-trimethylazanium?
The InChIKey is DCEJEGFOVCFOBD-SEYXRHQNSA-N. The full InChI is InChI=1S/C28H58NO/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-28(30)26-27-29(2,3)4/h12-13,28,30H,5-11,14-27H2,1-4H3/q+1/b13-12-.
What are the key properties of [(Z)-3-hydroxypentacos-16-enyl]-trimethylazanium?
[(Z)-3-hydroxypentacos-16-enyl]-trimethylazanium has a molecular weight of 424.78 g/mol, XLogP of 8.43, 23 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-hydroxypentacos-16-enyl]-trimethylazanium is sourced from PubChem (CID 87593766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).