1-octadecyl-3,4-di(pentadecyl)pyridin-1-ium

C53H102N+ — CID 154154908

IUPAC1-octadecyl-3,4-di(pentadecyl)pyridin-1-ium
SMILESCCCCCCCCCCCCCCCCCC[n+]1ccc(CCCCCCCCCCCCCCC)c(CCCCCCCCCCCCCCC)c1
InChIInChI=1S/C53H102N/c1-4-7-10-13-16-19-22-25-26-27-30-33-36-39-42-45-49-54-50-48-52(46-43-40-37-34-31-28-23-20-17-14-11-8-5-2)53(51-54)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3/h48,50-51H,4-47,49H2,1-3H3/q+1
InChIKeyWJZUYSYJTXEWJT-UHFFFAOYSA-N
MW753.41 g/mol
LogP18.50
Rot. Bonds45

About 1-octadecyl-3,4-di(pentadecyl)pyridin-1-ium

1-octadecyl-3,4-di(pentadecyl)pyridin-1-ium (PubChem CID 154154908) has the molecular formula C53H102N+ and a molecular weight of 753.41 g/mol. Its IUPAC name is 1-octadecyl-3,4-di(pentadecyl)pyridin-1-ium.

Molecular Properties

Compound Name1-octadecyl-3,4-di(pentadecyl)pyridin-1-ium
PubChem CID154154908
Molecular FormulaC53H102N+
Molecular Weight753.41 g/mol
Exact Mass752.80
IUPAC Name1-octadecyl-3,4-di(pentadecyl)pyridin-1-ium
SMILESCCCCCCCCCCCCCCCCCC[n+]1ccc(CCCCCCCCCCCCCCC)c(CCCCCCCCCCCCCCC)c1
InChIInChI=1S/C53H102N/c1-4-7-10-13-16-19-22-25-26-27-30-33-36-39-42-45-49-54-50-48-52(46-43-40-37-34-31-28-23-20-17-14-11-8-5-2)53(51-54)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3/h48,50-51H,4-47,49H2,1-3H3/q+1
InChIKeyWJZUYSYJTXEWJT-UHFFFAOYSA-N
XLogP18.50
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds45
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.41
LogP ≤ 518.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

3,4-dioctyl-1-pentadecylpyridin-1-ium
CID 69391352
3,4-di(pentadecyl)-1-undecylpyridin-1-ium
CID 69389970
1-hexyl-3,4-dioctadecylpyridin-1-ium
CID 69397269
1-pentyl-3,4-di(tridecyl)pyridin-1-ium
CID 69396186
3,4-di(pentadecyl)-1-pentylpyridin-1-ium
CID 69392745
1-nonadecyl-3,4-di(tridecyl)pyridin-1-ium
CID 69396103
3,4-didodecyl-1-tridecylpyridin-1-ium
CID 69394522
3,4-di(heptadecyl)-1-hexadecylpyridin-1-ium
CID 69396202
3,4-di(heptadecyl)-1-pentadecylpyridin-1-ium
CID 69388075
1-heptyl-3,4-dioctadecylpyridin-1-ium
CID 69395112
3,4-diheptyl-1-pentylpyridin-1-ium
CID 69397631
1-heptyl-3,4-di(tetradecyl)pyridin-1-ium
CID 69398053

Frequently Asked Questions

What is the IUPAC name of 1-octadecyl-3,4-di(pentadecyl)pyridin-1-ium?
The IUPAC name of 1-octadecyl-3,4-di(pentadecyl)pyridin-1-ium (CID 154154908) is 1-octadecyl-3,4-di(pentadecyl)pyridin-1-ium.
What is the SMILES notation for 1-octadecyl-3,4-di(pentadecyl)pyridin-1-ium?
The canonical SMILES for 1-octadecyl-3,4-di(pentadecyl)pyridin-1-ium is CCCCCCCCCCCCCCCCCC[n+]1ccc(CCCCCCCCCCCCCCC)c(CCCCCCCCCCCCCCC)c1.
What is the InChIKey of 1-octadecyl-3,4-di(pentadecyl)pyridin-1-ium?
The InChIKey is WJZUYSYJTXEWJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H102N/c1-4-7-10-13-16-19-22-25-26-27-30-33-36-39-42-45-49-54-50-48-52(46-43-40-37-34-31-28-23-20-17-14-11-8-5-2)53(51-54)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3/h48,50-51H,4-47,49H2,1-3H3/q+1.
What are the key properties of 1-octadecyl-3,4-di(pentadecyl)pyridin-1-ium?
1-octadecyl-3,4-di(pentadecyl)pyridin-1-ium has a molecular weight of 753.41 g/mol, XLogP of 18.50, 45 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octadecyl-3,4-di(pentadecyl)pyridin-1-ium is sourced from PubChem (CID 154154908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).