1-octyl-4-[6-(1-octylpyridin-1-ium-4-yl)sulfanylhexylsulfanyl]pyridin-1-ium

C32H54N2S2+2 — CID 10700446

IUPAC1-octyl-4-[6-(1-octylpyridin-1-ium-4-yl)sulfanylhexylsulfanyl]pyridin-1-ium
SMILESCCCCCCCC[n+]1ccc(SCCCCCCSc2cc[n+](CCCCCCCC)cc2)cc1
InChIInChI=1S/C32H54N2S2/c1-3-5-7-9-11-15-23-33-25-19-31(20-26-33)35-29-17-13-14-18-30-36-32-21-27-34(28-22-32)24-16-12-10-8-6-4-2/h19-22,25-28H,3-18,23-24,29-30H2,1-2H3/q+2
InChIKeyIJBRTYNXXVWRHM-UHFFFAOYSA-N
MW530.93 g/mol
LogP9.43
Rot. Bonds23

About 1-octyl-4-[6-(1-octylpyridin-1-ium-4-yl)sulfanylhexylsulfanyl]pyridin-1-ium

1-octyl-4-[6-(1-octylpyridin-1-ium-4-yl)sulfanylhexylsulfanyl]pyridin-1-ium (PubChem CID 10700446) has the molecular formula C32H54N2S2+2 and a molecular weight of 530.93 g/mol. Its IUPAC name is 1-octyl-4-[6-(1-octylpyridin-1-ium-4-yl)sulfanylhexylsulfanyl]pyridin-1-ium.

Molecular Properties

Compound Name1-octyl-4-[6-(1-octylpyridin-1-ium-4-yl)sulfanylhexylsulfanyl]pyridin-1-ium
PubChem CID10700446
Molecular FormulaC32H54N2S2+2
Molecular Weight530.93 g/mol
Exact Mass530.37
IUPAC Name1-octyl-4-[6-(1-octylpyridin-1-ium-4-yl)sulfanylhexylsulfanyl]pyridin-1-ium
SMILESCCCCCCCC[n+]1ccc(SCCCCCCSc2cc[n+](CCCCCCCC)cc2)cc1
InChIInChI=1S/C32H54N2S2/c1-3-5-7-9-11-15-23-33-25-19-31(20-26-33)35-29-17-13-14-18-30-36-32-21-27-34(28-22-32)24-16-12-10-8-6-4-2/h19-22,25-28H,3-18,23-24,29-30H2,1-2H3/q+2
InChIKeyIJBRTYNXXVWRHM-UHFFFAOYSA-N
XLogP9.43
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.93
LogP ≤ 59.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-octyl-4-[6-(1-octylpyridin-1-ium-4-yl)sulfanylhexylsulfanyl]pyridin-1-ium with MolForge

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Related Compounds

1-dodecyl-4-[3-(1-dodecylpyridin-1-ium-4-yl)sulfanylpropylsulfanyl]pyridin-1-ium diiodide
CID 10724258
1-octyl-4-[3-(1-octylpyridin-1-ium-4-yl)sulfanylpropylsulfanyl]pyridin-1-ium diiodide
CID 11803126
1-hexylsulfanyl-4-(4-undecylsulfanylphenyl)benzene
CID 70387626
1-tetradecyl-4-[1-[4-[4-(1-tetradecylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]pyridin-1-ium-4-yl]pyridin-1-ium
CID 102224171
1-dodecylsulfanyl-4-methylsulfanylbenzene
CID 146260586
nickel;octylsulfanylbenzene
CID 157277722
1-dodecyl-4-(1-dodecylpyridin-1-ium-4-yl)pyridin-1-ium bromide
CID 54607465
1-butyl-4-(1-heptylpyridin-1-ium-4-yl)pyridin-1-ium
CID 102190926
1-butyl-4-(1-octadecylpyridin-1-ium-4-yl)pyridin-1-ium
CID 70694251
S-(1-decylpyridin-1-ium-4-yl) ethanethioate
CID 160989178
4-octadecylsulfanylpyridine
CID 177449547
4-propan-2-yl-1-tridecylpyridin-1-ium
CID 69404783

Frequently Asked Questions

What is the IUPAC name of 1-octyl-4-[6-(1-octylpyridin-1-ium-4-yl)sulfanylhexylsulfanyl]pyridin-1-ium?
The IUPAC name of 1-octyl-4-[6-(1-octylpyridin-1-ium-4-yl)sulfanylhexylsulfanyl]pyridin-1-ium (CID 10700446) is 1-octyl-4-[6-(1-octylpyridin-1-ium-4-yl)sulfanylhexylsulfanyl]pyridin-1-ium.
What is the SMILES notation for 1-octyl-4-[6-(1-octylpyridin-1-ium-4-yl)sulfanylhexylsulfanyl]pyridin-1-ium?
The canonical SMILES for 1-octyl-4-[6-(1-octylpyridin-1-ium-4-yl)sulfanylhexylsulfanyl]pyridin-1-ium is CCCCCCCC[n+]1ccc(SCCCCCCSc2cc[n+](CCCCCCCC)cc2)cc1.
What is the InChIKey of 1-octyl-4-[6-(1-octylpyridin-1-ium-4-yl)sulfanylhexylsulfanyl]pyridin-1-ium?
The InChIKey is IJBRTYNXXVWRHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H54N2S2/c1-3-5-7-9-11-15-23-33-25-19-31(20-26-33)35-29-17-13-14-18-30-36-32-21-27-34(28-22-32)24-16-12-10-8-6-4-2/h19-22,25-28H,3-18,23-24,29-30H2,1-2H3/q+2.
What are the key properties of 1-octyl-4-[6-(1-octylpyridin-1-ium-4-yl)sulfanylhexylsulfanyl]pyridin-1-ium?
1-octyl-4-[6-(1-octylpyridin-1-ium-4-yl)sulfanylhexylsulfanyl]pyridin-1-ium has a molecular weight of 530.93 g/mol, XLogP of 9.43, 23 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octyl-4-[6-(1-octylpyridin-1-ium-4-yl)sulfanylhexylsulfanyl]pyridin-1-ium is sourced from PubChem (CID 10700446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).