3,4-di(heptadecyl)-1-hexadecylpyridin-1-ium

C55H106N+ — CID 69396202

IUPAC3,4-di(heptadecyl)-1-hexadecylpyridin-1-ium
SMILESCCCCCCCCCCCCCCCCCc1cc[n+](CCCCCCCCCCCCCCCC)cc1CCCCCCCCCCCCCCCCC
InChIInChI=1S/C55H106N/c1-4-7-10-13-16-19-22-25-28-30-33-36-39-42-45-48-54-50-52-56(51-47-44-41-38-35-32-27-24-21-18-15-12-9-6-3)53-55(54)49-46-43-40-37-34-31-29-26-23-20-17-14-11-8-5-2/h50,52-53H,4-49,51H2,1-3H3/q+1
InChIKeyYIGKHCSOSWAFMW-UHFFFAOYSA-N
MW781.46 g/mol
LogP19.28
Rot. Bonds47

About 3,4-di(heptadecyl)-1-hexadecylpyridin-1-ium

3,4-di(heptadecyl)-1-hexadecylpyridin-1-ium (PubChem CID 69396202) has the molecular formula C55H106N+ and a molecular weight of 781.46 g/mol. Its IUPAC name is 3,4-di(heptadecyl)-1-hexadecylpyridin-1-ium.

Molecular Properties

Compound Name3,4-di(heptadecyl)-1-hexadecylpyridin-1-ium
PubChem CID69396202
Molecular FormulaC55H106N+
Molecular Weight781.46 g/mol
Exact Mass780.83
IUPAC Name3,4-di(heptadecyl)-1-hexadecylpyridin-1-ium
SMILESCCCCCCCCCCCCCCCCCc1cc[n+](CCCCCCCCCCCCCCCC)cc1CCCCCCCCCCCCCCCCC
InChIInChI=1S/C55H106N/c1-4-7-10-13-16-19-22-25-28-30-33-36-39-42-45-48-54-50-52-56(51-47-44-41-38-35-32-27-24-21-18-15-12-9-6-3)53-55(54)49-46-43-40-37-34-31-29-26-23-20-17-14-11-8-5-2/h50,52-53H,4-49,51H2,1-3H3/q+1
InChIKeyYIGKHCSOSWAFMW-UHFFFAOYSA-N
XLogP19.28
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds47
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.46
LogP ≤ 519.28
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-di(heptadecyl)-1-hexadecylpyridin-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

3,4-dioctyl-1-pentadecylpyridin-1-ium
CID 69391352
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-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-di(heptadecyl)-1-hexadecylpyridin-1-ium?
The IUPAC name of 3,4-di(heptadecyl)-1-hexadecylpyridin-1-ium (CID 69396202) is 3,4-di(heptadecyl)-1-hexadecylpyridin-1-ium.
What is the SMILES notation for 3,4-di(heptadecyl)-1-hexadecylpyridin-1-ium?
The canonical SMILES for 3,4-di(heptadecyl)-1-hexadecylpyridin-1-ium is CCCCCCCCCCCCCCCCCc1cc[n+](CCCCCCCCCCCCCCCC)cc1CCCCCCCCCCCCCCCCC.
What is the InChIKey of 3,4-di(heptadecyl)-1-hexadecylpyridin-1-ium?
The InChIKey is YIGKHCSOSWAFMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H106N/c1-4-7-10-13-16-19-22-25-28-30-33-36-39-42-45-48-54-50-52-56(51-47-44-41-38-35-32-27-24-21-18-15-12-9-6-3)53-55(54)49-46-43-40-37-34-31-29-26-23-20-17-14-11-8-5-2/h50,52-53H,4-49,51H2,1-3H3/q+1.
What are the key properties of 3,4-di(heptadecyl)-1-hexadecylpyridin-1-ium?
3,4-di(heptadecyl)-1-hexadecylpyridin-1-ium has a molecular weight of 781.46 g/mol, XLogP of 19.28, 47 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-di(heptadecyl)-1-hexadecylpyridin-1-ium is sourced from PubChem (CID 69396202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).