4-[(E)-nonadec-10-enyl]-1-(6-phenylhexyl)pyridin-1-ium

C36H58N+ — CID 10185609

IUPAC4-[(E)-nonadec-10-enyl]-1-(6-phenylhexyl)pyridin-1-ium
SMILESCCCCCCCC/C=C/CCCCCCCCCc1cc[n+](CCCCCCc2ccccc2)cc1
InChIInChI=1S/C36H58N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-29-36-30-33-37(34-31-36)32-25-19-18-22-26-35-27-23-20-24-28-35/h9-10,20,23-24,27-28,30-31,33-34H,2-8,11-19,21-22,25-26,29,32H2,1H3/q+1/b10-9+
InChIKeyMXMLZUJIJCVKPW-MDZDMXLPSA-N
MW504.87 g/mol
LogP10.75
Rot. Bonds24

About 4-[(E)-nonadec-10-enyl]-1-(6-phenylhexyl)pyridin-1-ium

4-[(E)-nonadec-10-enyl]-1-(6-phenylhexyl)pyridin-1-ium (PubChem CID 10185609) has the molecular formula C36H58N+ and a molecular weight of 504.87 g/mol. Its IUPAC name is 4-[(E)-nonadec-10-enyl]-1-(6-phenylhexyl)pyridin-1-ium.

Molecular Properties

Compound Name4-[(E)-nonadec-10-enyl]-1-(6-phenylhexyl)pyridin-1-ium
PubChem CID10185609
Molecular FormulaC36H58N+
Molecular Weight504.87 g/mol
Exact Mass504.46
IUPAC Name4-[(E)-nonadec-10-enyl]-1-(6-phenylhexyl)pyridin-1-ium
SMILESCCCCCCCC/C=C/CCCCCCCCCc1cc[n+](CCCCCCc2ccccc2)cc1
InChIInChI=1S/C36H58N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-29-36-30-33-37(34-31-36)32-25-19-18-22-26-35-27-23-20-24-28-35/h9-10,20,23-24,27-28,30-31,33-34H,2-8,11-19,21-22,25-26,29,32H2,1H3/q+1/b10-9+
InChIKeyMXMLZUJIJCVKPW-MDZDMXLPSA-N
XLogP10.75
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds24
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.87
LogP ≤ 510.75
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-pentadecylpyridin-1-ium
CID 11444559
1-[(Z)-octadec-9-enyl]-4-tridecylpyridin-1-ium chloride
CID 11489694
1-benzyl-4-[(E)-nonadec-10-enyl]pyridin-1-ium
CID 10274593
[(Z)-heptadec-10-enyl]benzene
CID 175397737
nonadec-10-enylbenzene
CID 54264053
1-docosylpyridin-1-ium;dodecylbenzene
CID 175305615
dodec-4-enylbenzene
CID 54018856
heptadec-4-enylbenzene
CID 173163087
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

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-nonadec-10-enyl]-1-(6-phenylhexyl)pyridin-1-ium?
The IUPAC name of 4-[(E)-nonadec-10-enyl]-1-(6-phenylhexyl)pyridin-1-ium (CID 10185609) is 4-[(E)-nonadec-10-enyl]-1-(6-phenylhexyl)pyridin-1-ium.
What is the SMILES notation for 4-[(E)-nonadec-10-enyl]-1-(6-phenylhexyl)pyridin-1-ium?
The canonical SMILES for 4-[(E)-nonadec-10-enyl]-1-(6-phenylhexyl)pyridin-1-ium is CCCCCCCC/C=C/CCCCCCCCCc1cc[n+](CCCCCCc2ccccc2)cc1.
What is the InChIKey of 4-[(E)-nonadec-10-enyl]-1-(6-phenylhexyl)pyridin-1-ium?
The InChIKey is MXMLZUJIJCVKPW-MDZDMXLPSA-N. The full InChI is InChI=1S/C36H58N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-29-36-30-33-37(34-31-36)32-25-19-18-22-26-35-27-23-20-24-28-35/h9-10,20,23-24,27-28,30-31,33-34H,2-8,11-19,21-22,25-26,29,32H2,1H3/q+1/b10-9+.
What are the key properties of 4-[(E)-nonadec-10-enyl]-1-(6-phenylhexyl)pyridin-1-ium?
4-[(E)-nonadec-10-enyl]-1-(6-phenylhexyl)pyridin-1-ium has a molecular weight of 504.87 g/mol, XLogP of 10.75, 24 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-nonadec-10-enyl]-1-(6-phenylhexyl)pyridin-1-ium is sourced from PubChem (CID 10185609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).