1-[(Z)-octadec-9-enyl]-4-pentadecylpyridin-1-ium

C38H70N+ — CID 11444559

IUPAC1-[(Z)-octadec-9-enyl]-4-pentadecylpyridin-1-ium
SMILESCCCCCCCC/C=C\CCCCCCCC[n+]1ccc(CCCCCCCCCCCCCCC)cc1
InChIInChI=1S/C38H70N/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-35-39-36-33-38(34-37-39)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h17-18,33-34,36-37H,3-16,19-32,35H2,1-2H3/q+1/b18-17-
InChIKeyXCIXUJAITKDLPA-ZCXUNETKSA-N
MW540.99 g/mol
LogP12.65
Rot. Bonds30

About 1-[(Z)-octadec-9-enyl]-4-pentadecylpyridin-1-ium

1-[(Z)-octadec-9-enyl]-4-pentadecylpyridin-1-ium (PubChem CID 11444559) has the molecular formula C38H70N+ and a molecular weight of 540.99 g/mol. Its IUPAC name is 1-[(Z)-octadec-9-enyl]-4-pentadecylpyridin-1-ium.

Molecular Properties

Compound Name1-[(Z)-octadec-9-enyl]-4-pentadecylpyridin-1-ium
PubChem CID11444559
Molecular FormulaC38H70N+
Molecular Weight540.99 g/mol
Exact Mass540.55
IUPAC Name1-[(Z)-octadec-9-enyl]-4-pentadecylpyridin-1-ium
SMILESCCCCCCCC/C=C\CCCCCCCC[n+]1ccc(CCCCCCCCCCCCCCC)cc1
InChIInChI=1S/C38H70N/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-35-39-36-33-38(34-37-39)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h17-18,33-34,36-37H,3-16,19-32,35H2,1-2H3/q+1/b18-17-
InChIKeyXCIXUJAITKDLPA-ZCXUNETKSA-N
XLogP12.65
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds30
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.99
LogP ≤ 512.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-[(Z)-octadec-9-enyl]-4-tridecylpyridin-1-ium chloride
CID 11489694
4-[(E)-nonadec-10-enyl]-1-(6-phenylhexyl)pyridin-1-ium
CID 10185609
1-octadecyl-4-octylpyridin-1-ium
CID 69390260
4-decyl-1-nonadecylpyridin-1-ium
CID 69394028
4-dodecyl-1-pentylpyridin-1-ium
CID 69391900
1-pentadecyl-4-tetradecylpyridin-1-ium
CID 69388055
1-nonyl-4-octylpyridin-1-ium
CID 69390561
1-heptyl-4-pentadecylpyridin-1-ium
CID 69392456
4-decyl-1-heptylpyridin-1-ium
CID 69386084
4-hexyl-1-pentylpyridin-1-ium
CID 69396587
1-nonyl-4-octadecylpyridin-1-ium
CID 69394082
1-octadecyl-4-undecylpyridin-1-ium
CID 69394600

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-octadec-9-enyl]-4-pentadecylpyridin-1-ium?
The IUPAC name of 1-[(Z)-octadec-9-enyl]-4-pentadecylpyridin-1-ium (CID 11444559) is 1-[(Z)-octadec-9-enyl]-4-pentadecylpyridin-1-ium.
What is the SMILES notation for 1-[(Z)-octadec-9-enyl]-4-pentadecylpyridin-1-ium?
The canonical SMILES for 1-[(Z)-octadec-9-enyl]-4-pentadecylpyridin-1-ium is CCCCCCCC/C=C\CCCCCCCC[n+]1ccc(CCCCCCCCCCCCCCC)cc1.
What is the InChIKey of 1-[(Z)-octadec-9-enyl]-4-pentadecylpyridin-1-ium?
The InChIKey is XCIXUJAITKDLPA-ZCXUNETKSA-N. The full InChI is InChI=1S/C38H70N/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-35-39-36-33-38(34-37-39)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h17-18,33-34,36-37H,3-16,19-32,35H2,1-2H3/q+1/b18-17-.
What are the key properties of 1-[(Z)-octadec-9-enyl]-4-pentadecylpyridin-1-ium?
1-[(Z)-octadec-9-enyl]-4-pentadecylpyridin-1-ium has a molecular weight of 540.99 g/mol, XLogP of 12.65, 30 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-octadec-9-enyl]-4-pentadecylpyridin-1-ium is sourced from PubChem (CID 11444559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).