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

C31H48N+ — CID 10274593

IUPAC1-benzyl-4-[(E)-nonadec-10-enyl]pyridin-1-ium
SMILESCCCCCCCC/C=C/CCCCCCCCCc1cc[n+](Cc2ccccc2)cc1
InChIInChI=1S/C31H48N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-30-25-27-32(28-26-30)29-31-23-20-18-21-24-31/h9-10,18,20-21,23-28H,2-8,11-17,19,22,29H2,1H3/q+1/b10-9+
InChIKeyBKLHINKZTYEXNS-MDZDMXLPSA-N
MW434.73 g/mol
LogP8.99
Rot. Bonds19

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

1-benzyl-4-[(E)-nonadec-10-enyl]pyridin-1-ium (PubChem CID 10274593) has the molecular formula C31H48N+ and a molecular weight of 434.73 g/mol. Its IUPAC name is 1-benzyl-4-[(E)-nonadec-10-enyl]pyridin-1-ium.

Molecular Properties

Compound Name1-benzyl-4-[(E)-nonadec-10-enyl]pyridin-1-ium
PubChem CID10274593
Molecular FormulaC31H48N+
Molecular Weight434.73 g/mol
Exact Mass434.38
IUPAC Name1-benzyl-4-[(E)-nonadec-10-enyl]pyridin-1-ium
SMILESCCCCCCCC/C=C/CCCCCCCCCc1cc[n+](Cc2ccccc2)cc1
InChIInChI=1S/C31H48N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-30-25-27-32(28-26-30)29-31-23-20-18-21-24-31/h9-10,18,20-21,23-28H,2-8,11-17,19,22,29H2,1H3/q+1/b10-9+
InChIKeyBKLHINKZTYEXNS-MDZDMXLPSA-N
XLogP8.99
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.73
LogP ≤ 58.99
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-benzyl-4-tetradecylpyridin-1-ium
CID 69393999
4-[(E)-nonadec-10-enyl]-1-(6-phenylhexyl)pyridin-1-ium
CID 10185609
nonadec-10-enylbenzene
CID 54264053
[(Z)-heptadec-10-enyl]benzene
CID 175397737
1-[(Z)-octadec-9-enyl]-4-pentadecylpyridin-1-ium
CID 11444559
heptadec-4-enylbenzene
CID 173163087
dodec-4-enylbenzene
CID 54018856
1-[(Z)-octadec-9-enyl]-4-tridecylpyridin-1-ium chloride
CID 11489694
1-benzyl-4-octadecylpyridin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139731968
4-pentyl-1-[[4-[(4-pentylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium dibromide
CID 131864910
[(8E,11E)-pentadeca-8,11-dienyl]benzene
CID 173434381
octacosylbenzene
CID 14228596

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[(E)-nonadec-10-enyl]pyridin-1-ium?
The IUPAC name of 1-benzyl-4-[(E)-nonadec-10-enyl]pyridin-1-ium (CID 10274593) is 1-benzyl-4-[(E)-nonadec-10-enyl]pyridin-1-ium.
What is the SMILES notation for 1-benzyl-4-[(E)-nonadec-10-enyl]pyridin-1-ium?
The canonical SMILES for 1-benzyl-4-[(E)-nonadec-10-enyl]pyridin-1-ium is CCCCCCCC/C=C/CCCCCCCCCc1cc[n+](Cc2ccccc2)cc1.
What is the InChIKey of 1-benzyl-4-[(E)-nonadec-10-enyl]pyridin-1-ium?
The InChIKey is BKLHINKZTYEXNS-MDZDMXLPSA-N. The full InChI is InChI=1S/C31H48N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-30-25-27-32(28-26-30)29-31-23-20-18-21-24-31/h9-10,18,20-21,23-28H,2-8,11-17,19,22,29H2,1H3/q+1/b10-9+.
What are the key properties of 1-benzyl-4-[(E)-nonadec-10-enyl]pyridin-1-ium?
1-benzyl-4-[(E)-nonadec-10-enyl]pyridin-1-ium has a molecular weight of 434.73 g/mol, XLogP of 8.99, 19 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[(E)-nonadec-10-enyl]pyridin-1-ium is sourced from PubChem (CID 10274593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).