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

C36H66ClN — CID 11489694

IUPAC1-[(Z)-octadec-9-enyl]-4-tridecylpyridin-1-ium chloride
SMILESCCCCCCCC/C=C\CCCCCCCC[n+]1ccc(CCCCCCCCCCCCC)cc1.[Cl-]
InChIInChI=1S/C36H66N.ClH/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-33-37-34-31-36(32-35-37)30-28-26-24-22-20-14-12-10-8-6-4-2;/h16-17,31-32,34-35H,3-15,18-30,33H2,1-2H3;1H/q+1;/p-1/b17-16-;
InChIKeyWIWIBXBSXLGFHD-XYJRJTJESA-M
MW548.38 g/mol
LogP8.87
Rot. Bonds28

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

1-[(Z)-octadec-9-enyl]-4-tridecylpyridin-1-ium chloride (PubChem CID 11489694) has the molecular formula C36H66ClN and a molecular weight of 548.38 g/mol. Its IUPAC name is 1-[(Z)-octadec-9-enyl]-4-tridecylpyridin-1-ium chloride.

Molecular Properties

Compound Name1-[(Z)-octadec-9-enyl]-4-tridecylpyridin-1-ium chloride
PubChem CID11489694
Molecular FormulaC36H66ClN
Molecular Weight548.38 g/mol
Exact Mass547.49
IUPAC Name1-[(Z)-octadec-9-enyl]-4-tridecylpyridin-1-ium chloride
SMILESCCCCCCCC/C=C\CCCCCCCC[n+]1ccc(CCCCCCCCCCCCC)cc1.[Cl-]
InChIInChI=1S/C36H66N.ClH/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-33-37-34-31-36(32-35-37)30-28-26-24-22-20-14-12-10-8-6-4-2;/h16-17,31-32,34-35H,3-15,18-30,33H2,1-2H3;1H/q+1;/p-1/b17-16-;
InChIKeyWIWIBXBSXLGFHD-XYJRJTJESA-M
XLogP8.87
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds28
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.38
LogP ≤ 58.87
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
4-[(E)-nonadec-10-enyl]-1-(6-phenylhexyl)pyridin-1-ium
CID 10185609
1-decyl-4-tridecylpyridin-1-ium chloride
CID 11362636
4-decyl-1-nonadecylpyridin-1-ium
CID 69394028
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-octadecyl-4-octylpyridin-1-ium
CID 69390260
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-octadecyl-4-undecylpyridin-1-ium
CID 69394600

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-octadec-9-enyl]-4-tridecylpyridin-1-ium chloride?
The IUPAC name of 1-[(Z)-octadec-9-enyl]-4-tridecylpyridin-1-ium chloride (CID 11489694) is 1-[(Z)-octadec-9-enyl]-4-tridecylpyridin-1-ium chloride.
What is the SMILES notation for 1-[(Z)-octadec-9-enyl]-4-tridecylpyridin-1-ium chloride?
The canonical SMILES for 1-[(Z)-octadec-9-enyl]-4-tridecylpyridin-1-ium chloride is CCCCCCCC/C=C\CCCCCCCC[n+]1ccc(CCCCCCCCCCCCC)cc1.[Cl-].
What is the InChIKey of 1-[(Z)-octadec-9-enyl]-4-tridecylpyridin-1-ium chloride?
The InChIKey is WIWIBXBSXLGFHD-XYJRJTJESA-M. The full InChI is InChI=1S/C36H66N.ClH/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-33-37-34-31-36(32-35-37)30-28-26-24-22-20-14-12-10-8-6-4-2;/h16-17,31-32,34-35H,3-15,18-30,33H2,1-2H3;1H/q+1;/p-1/b17-16-;.
What are the key properties of 1-[(Z)-octadec-9-enyl]-4-tridecylpyridin-1-ium chloride?
1-[(Z)-octadec-9-enyl]-4-tridecylpyridin-1-ium chloride has a molecular weight of 548.38 g/mol, XLogP of 8.87, 28 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-tridecylpyridin-1-ium chloride is sourced from PubChem (CID 11489694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).