1-octadecyl-4-[2-[2-(1-octadecylpyridin-1-ium-4-yl)ethyldisulfanyl]ethyl]pyridin-1-ium

C50H90N2S2+2 — CID 11309077

IUPAC1-octadecyl-4-[2-[2-(1-octadecylpyridin-1-ium-4-yl)ethyldisulfanyl]ethyl]pyridin-1-ium
SMILESCCCCCCCCCCCCCCCCCC[n+]1ccc(CCSSCCc2cc[n+](CCCCCCCCCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C50H90N2S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41-51-43-35-49(36-44-51)39-47-53-54-48-40-50-37-45-52(46-38-50)42-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-38,43-46H,3-34,39-42,47-48H2,1-2H3/q+2
InChIKeyUHFFKPZLLZSIHO-UHFFFAOYSA-N
MW783.42 g/mol
LogP15.95
Rot. Bonds41

About 1-octadecyl-4-[2-[2-(1-octadecylpyridin-1-ium-4-yl)ethyldisulfanyl]ethyl]pyridin-1-ium

1-octadecyl-4-[2-[2-(1-octadecylpyridin-1-ium-4-yl)ethyldisulfanyl]ethyl]pyridin-1-ium (PubChem CID 11309077) has the molecular formula C50H90N2S2+2 and a molecular weight of 783.42 g/mol. Its IUPAC name is 1-octadecyl-4-[2-[2-(1-octadecylpyridin-1-ium-4-yl)ethyldisulfanyl]ethyl]pyridin-1-ium.

Molecular Properties

Compound Name1-octadecyl-4-[2-[2-(1-octadecylpyridin-1-ium-4-yl)ethyldisulfanyl]ethyl]pyridin-1-ium
PubChem CID11309077
Molecular FormulaC50H90N2S2+2
Molecular Weight783.42 g/mol
Exact Mass782.65
IUPAC Name1-octadecyl-4-[2-[2-(1-octadecylpyridin-1-ium-4-yl)ethyldisulfanyl]ethyl]pyridin-1-ium
SMILESCCCCCCCCCCCCCCCCCC[n+]1ccc(CCSSCCc2cc[n+](CCCCCCCCCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C50H90N2S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41-51-43-35-49(36-44-51)39-47-53-54-48-40-50-37-45-52(46-38-50)42-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-38,43-46H,3-34,39-42,47-48H2,1-2H3/q+2
InChIKeyUHFFKPZLLZSIHO-UHFFFAOYSA-N
XLogP15.95
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds41
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.42
LogP ≤ 515.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-octadecyl-4-[2-[2-(1-octadecylpyridin-1-ium-4-yl)ethyldisulfanyl]ethyl]pyridin-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-hexadecyl-4-[3-(1-hexadecylpyridin-1-ium-4-yl)propyl]pyridin-1-ium
CID 132541159
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-decyl-1-nonadecylpyridin-1-ium
CID 69394028
4-dodecyl-1-pentylpyridin-1-ium
CID 69391900
1-hexadecyl-4-propylpyridin-1-ium
CID 69389334
1-pentadecyl-4-tetradecylpyridin-1-ium
CID 69388055
1-nonyl-4-octylpyridin-1-ium
CID 69390561
1-octyl-4-propylpyridin-1-ium
CID 18377811
1-nonyl-4-octadecylpyridin-1-ium
CID 69394082

Frequently Asked Questions

What is the IUPAC name of 1-octadecyl-4-[2-[2-(1-octadecylpyridin-1-ium-4-yl)ethyldisulfanyl]ethyl]pyridin-1-ium?
The IUPAC name of 1-octadecyl-4-[2-[2-(1-octadecylpyridin-1-ium-4-yl)ethyldisulfanyl]ethyl]pyridin-1-ium (CID 11309077) is 1-octadecyl-4-[2-[2-(1-octadecylpyridin-1-ium-4-yl)ethyldisulfanyl]ethyl]pyridin-1-ium.
What is the SMILES notation for 1-octadecyl-4-[2-[2-(1-octadecylpyridin-1-ium-4-yl)ethyldisulfanyl]ethyl]pyridin-1-ium?
The canonical SMILES for 1-octadecyl-4-[2-[2-(1-octadecylpyridin-1-ium-4-yl)ethyldisulfanyl]ethyl]pyridin-1-ium is CCCCCCCCCCCCCCCCCC[n+]1ccc(CCSSCCc2cc[n+](CCCCCCCCCCCCCCCCCC)cc2)cc1.
What is the InChIKey of 1-octadecyl-4-[2-[2-(1-octadecylpyridin-1-ium-4-yl)ethyldisulfanyl]ethyl]pyridin-1-ium?
The InChIKey is UHFFKPZLLZSIHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H90N2S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41-51-43-35-49(36-44-51)39-47-53-54-48-40-50-37-45-52(46-38-50)42-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-38,43-46H,3-34,39-42,47-48H2,1-2H3/q+2.
What are the key properties of 1-octadecyl-4-[2-[2-(1-octadecylpyridin-1-ium-4-yl)ethyldisulfanyl]ethyl]pyridin-1-ium?
1-octadecyl-4-[2-[2-(1-octadecylpyridin-1-ium-4-yl)ethyldisulfanyl]ethyl]pyridin-1-ium has a molecular weight of 783.42 g/mol, XLogP of 15.95, 41 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octadecyl-4-[2-[2-(1-octadecylpyridin-1-ium-4-yl)ethyldisulfanyl]ethyl]pyridin-1-ium is sourced from PubChem (CID 11309077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).