1-octyl-4-[3-(1-octylpyridin-1-ium-4-yl)sulfanylpropylsulfanyl]pyridin-1-ium diiodide

C29H48I2N2S2 — CID 11803126

IUPAC1-octyl-4-[3-(1-octylpyridin-1-ium-4-yl)sulfanylpropylsulfanyl]pyridin-1-ium diiodide
SMILESCCCCCCCC[n+]1ccc(SCCCSc2cc[n+](CCCCCCCC)cc2)cc1.[I-].[I-]
InChIInChI=1S/C29H48N2S2.2HI/c1-3-5-7-9-11-13-20-30-22-16-28(17-23-30)32-26-15-27-33-29-18-24-31(25-19-29)21-14-12-10-8-6-4-2;;/h16-19,22-25H,3-15,20-21,26-27H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyAJVZXFHLUDUEPG-UHFFFAOYSA-L
MW742.66 g/mol
LogP2.27
Rot. Bonds20

About 1-octyl-4-[3-(1-octylpyridin-1-ium-4-yl)sulfanylpropylsulfanyl]pyridin-1-ium diiodide

1-octyl-4-[3-(1-octylpyridin-1-ium-4-yl)sulfanylpropylsulfanyl]pyridin-1-ium diiodide (PubChem CID 11803126) has the molecular formula C29H48I2N2S2 and a molecular weight of 742.66 g/mol. Its IUPAC name is 1-octyl-4-[3-(1-octylpyridin-1-ium-4-yl)sulfanylpropylsulfanyl]pyridin-1-ium diiodide.

Molecular Properties

Compound Name1-octyl-4-[3-(1-octylpyridin-1-ium-4-yl)sulfanylpropylsulfanyl]pyridin-1-ium diiodide
PubChem CID11803126
Molecular FormulaC29H48I2N2S2
Molecular Weight742.66 g/mol
Exact Mass742.13
IUPAC Name1-octyl-4-[3-(1-octylpyridin-1-ium-4-yl)sulfanylpropylsulfanyl]pyridin-1-ium diiodide
SMILESCCCCCCCC[n+]1ccc(SCCCSc2cc[n+](CCCCCCCC)cc2)cc1.[I-].[I-]
InChIInChI=1S/C29H48N2S2.2HI/c1-3-5-7-9-11-13-20-30-22-16-28(17-23-30)32-26-15-27-33-29-18-24-31(25-19-29)21-14-12-10-8-6-4-2;;/h16-19,22-25H,3-15,20-21,26-27H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyAJVZXFHLUDUEPG-UHFFFAOYSA-L
XLogP2.27
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500742.66
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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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-[6-(1-octylpyridin-1-ium-4-yl)sulfanylhexylsulfanyl]pyridin-1-ium
CID 10700446
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-butyl-4-(1-heptylpyridin-1-ium-4-yl)pyridin-1-ium
CID 102190926
1-dodecyl-4-(1-dodecylpyridin-1-ium-4-yl)pyridin-1-ium bromide
CID 54607465
1-butyl-4-(1-octadecylpyridin-1-ium-4-yl)pyridin-1-ium
CID 70694251
4-[1,3-bis[(1-butylpyridin-1-ium-4-yl)sulfanyl]propan-2-ylsulfanyl]-1-butylpyridin-1-ium triiodide
CID 10306594
S-(1-decylpyridin-1-ium-4-yl) ethanethioate
CID 160989178
4-propan-2-yl-1-tridecylpyridin-1-ium
CID 69404783
4-propan-2-yl-1-undecylpyridin-1-ium
CID 69406935
1-octadecyl-4-[2-[2-(1-octadecylpyridin-1-ium-4-yl)ethyldisulfanyl]ethyl]pyridin-1-ium
CID 11309077
1-hexylsulfanyl-4-(4-undecylsulfanylphenyl)benzene
CID 70387626

Frequently Asked Questions

What is the IUPAC name of 1-octyl-4-[3-(1-octylpyridin-1-ium-4-yl)sulfanylpropylsulfanyl]pyridin-1-ium diiodide?
The IUPAC name of 1-octyl-4-[3-(1-octylpyridin-1-ium-4-yl)sulfanylpropylsulfanyl]pyridin-1-ium diiodide (CID 11803126) is 1-octyl-4-[3-(1-octylpyridin-1-ium-4-yl)sulfanylpropylsulfanyl]pyridin-1-ium diiodide.
What is the SMILES notation for 1-octyl-4-[3-(1-octylpyridin-1-ium-4-yl)sulfanylpropylsulfanyl]pyridin-1-ium diiodide?
The canonical SMILES for 1-octyl-4-[3-(1-octylpyridin-1-ium-4-yl)sulfanylpropylsulfanyl]pyridin-1-ium diiodide is CCCCCCCC[n+]1ccc(SCCCSc2cc[n+](CCCCCCCC)cc2)cc1.[I-].[I-].
What is the InChIKey of 1-octyl-4-[3-(1-octylpyridin-1-ium-4-yl)sulfanylpropylsulfanyl]pyridin-1-ium diiodide?
The InChIKey is AJVZXFHLUDUEPG-UHFFFAOYSA-L. The full InChI is InChI=1S/C29H48N2S2.2HI/c1-3-5-7-9-11-13-20-30-22-16-28(17-23-30)32-26-15-27-33-29-18-24-31(25-19-29)21-14-12-10-8-6-4-2;;/h16-19,22-25H,3-15,20-21,26-27H2,1-2H3;2*1H/q+2;;/p-2.
What are the key properties of 1-octyl-4-[3-(1-octylpyridin-1-ium-4-yl)sulfanylpropylsulfanyl]pyridin-1-ium diiodide?
1-octyl-4-[3-(1-octylpyridin-1-ium-4-yl)sulfanylpropylsulfanyl]pyridin-1-ium diiodide has a molecular weight of 742.66 g/mol, XLogP of 2.27, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octyl-4-[3-(1-octylpyridin-1-ium-4-yl)sulfanylpropylsulfanyl]pyridin-1-ium diiodide is sourced from PubChem (CID 11803126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).