3,4-dioctyl-1-pentadecylpyridin-1-ium

C36H68N+ — CID 69391352

IUPAC3,4-dioctyl-1-pentadecylpyridin-1-ium
SMILESCCCCCCCCCCCCCCC[n+]1ccc(CCCCCCCC)c(CCCCCCCC)c1
InChIInChI=1S/C36H68N/c1-4-7-10-13-16-17-18-19-20-21-22-25-28-32-37-33-31-35(29-26-23-14-11-8-5-2)36(34-37)30-27-24-15-12-9-6-3/h31,33-34H,4-30,32H2,1-3H3/q+1
InChIKeyQGQGLARFDKXXOY-UHFFFAOYSA-N
MW514.95 g/mol
LogP11.87
Rot. Bonds28

About 3,4-dioctyl-1-pentadecylpyridin-1-ium

3,4-dioctyl-1-pentadecylpyridin-1-ium (PubChem CID 69391352) has the molecular formula C36H68N+ and a molecular weight of 514.95 g/mol. Its IUPAC name is 3,4-dioctyl-1-pentadecylpyridin-1-ium.

Molecular Properties

Compound Name3,4-dioctyl-1-pentadecylpyridin-1-ium
PubChem CID69391352
Molecular FormulaC36H68N+
Molecular Weight514.95 g/mol
Exact Mass514.53
IUPAC Name3,4-dioctyl-1-pentadecylpyridin-1-ium
SMILESCCCCCCCCCCCCCCC[n+]1ccc(CCCCCCCC)c(CCCCCCCC)c1
InChIInChI=1S/C36H68N/c1-4-7-10-13-16-17-18-19-20-21-22-25-28-32-37-33-31-35(29-26-23-14-11-8-5-2)36(34-37)30-27-24-15-12-9-6-3/h31,33-34H,4-30,32H2,1-3H3/q+1
InChIKeyQGQGLARFDKXXOY-UHFFFAOYSA-N
XLogP11.87
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds28
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.95
LogP ≤ 511.87
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'}

Analyze 3,4-dioctyl-1-pentadecylpyridin-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-octadecyl-3,4-di(pentadecyl)pyridin-1-ium
CID 154154908
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 3,4-dioctyl-1-pentadecylpyridin-1-ium?
The IUPAC name of 3,4-dioctyl-1-pentadecylpyridin-1-ium (CID 69391352) is 3,4-dioctyl-1-pentadecylpyridin-1-ium.
What is the SMILES notation for 3,4-dioctyl-1-pentadecylpyridin-1-ium?
The canonical SMILES for 3,4-dioctyl-1-pentadecylpyridin-1-ium is CCCCCCCCCCCCCCC[n+]1ccc(CCCCCCCC)c(CCCCCCCC)c1.
What is the InChIKey of 3,4-dioctyl-1-pentadecylpyridin-1-ium?
The InChIKey is QGQGLARFDKXXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H68N/c1-4-7-10-13-16-17-18-19-20-21-22-25-28-32-37-33-31-35(29-26-23-14-11-8-5-2)36(34-37)30-27-24-15-12-9-6-3/h31,33-34H,4-30,32H2,1-3H3/q+1.
What are the key properties of 3,4-dioctyl-1-pentadecylpyridin-1-ium?
3,4-dioctyl-1-pentadecylpyridin-1-ium has a molecular weight of 514.95 g/mol, XLogP of 11.87, 28 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dioctyl-1-pentadecylpyridin-1-ium is sourced from PubChem (CID 69391352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).