3-(1-methylpyridin-1-ium-3-yl)-4-[9-[[4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazol-3-yl]sulfanyl]nonylsulfanyl]-1,2,5-thiadiazole diiodide

C25H32I2N6S4 — CID 10876517

IUPAC3-(1-methylpyridin-1-ium-3-yl)-4-[9-[[4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazol-3-yl]sulfanyl]nonylsulfanyl]-1,2,5-thiadiazole diiodide
SMILESC[n+]1cccc(-c2nsnc2SCCCCCCCCCSc2nsnc2-c2ccc[n+](C)c2)c1.[I-].[I-]
InChIInChI=1S/C25H32N6S4.2HI/c1-30-14-10-12-20(18-30)22-24(28-34-26-22)32-16-8-6-4-3-5-7-9-17-33-25-23(27-35-29-25)21-13-11-15-31(2)19-21;;/h10-15,18-19H,3-9,16-17H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyWECNHLIIFGGQJF-UHFFFAOYSA-L
MW798.65 g/mol
LogP-0.00
Rot. Bonds14

About 3-(1-methylpyridin-1-ium-3-yl)-4-[9-[[4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazol-3-yl]sulfanyl]nonylsulfanyl]-1,2,5-thiadiazole diiodide

3-(1-methylpyridin-1-ium-3-yl)-4-[9-[[4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazol-3-yl]sulfanyl]nonylsulfanyl]-1,2,5-thiadiazole diiodide (PubChem CID 10876517) has the molecular formula C25H32I2N6S4 and a molecular weight of 798.65 g/mol. Its IUPAC name is 3-(1-methylpyridin-1-ium-3-yl)-4-[9-[[4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazol-3-yl]sulfanyl]nonylsulfanyl]-1,2,5-thiadiazole diiodide.

Molecular Properties

Compound Name3-(1-methylpyridin-1-ium-3-yl)-4-[9-[[4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazol-3-yl]sulfanyl]nonylsulfanyl]-1,2,5-thiadiazole diiodide
PubChem CID10876517
Molecular FormulaC25H32I2N6S4
Molecular Weight798.65 g/mol
Exact Mass797.97
IUPAC Name3-(1-methylpyridin-1-ium-3-yl)-4-[9-[[4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazol-3-yl]sulfanyl]nonylsulfanyl]-1,2,5-thiadiazole diiodide
SMILESC[n+]1cccc(-c2nsnc2SCCCCCCCCCSc2nsnc2-c2ccc[n+](C)c2)c1.[I-].[I-]
InChIInChI=1S/C25H32N6S4.2HI/c1-30-14-10-12-20(18-30)22-24(28-34-26-22)32-16-8-6-4-3-5-7-9-17-33-25-23(27-35-29-25)21-13-11-15-31(2)19-21;;/h10-15,18-19H,3-9,16-17H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyWECNHLIIFGGQJF-UHFFFAOYSA-L
XLogP-0.00
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500798.65
LogP ≤ 5-0.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 3-(1-methylpyridin-1-ium-3-yl)-4-[9-[[4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazol-3-yl]sulfanyl]nonylsulfanyl]-1,2,5-thiadiazole diiodide?
The IUPAC name of 3-(1-methylpyridin-1-ium-3-yl)-4-[9-[[4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazol-3-yl]sulfanyl]nonylsulfanyl]-1,2,5-thiadiazole diiodide (CID 10876517) is 3-(1-methylpyridin-1-ium-3-yl)-4-[9-[[4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazol-3-yl]sulfanyl]nonylsulfanyl]-1,2,5-thiadiazole diiodide.
What is the SMILES notation for 3-(1-methylpyridin-1-ium-3-yl)-4-[9-[[4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazol-3-yl]sulfanyl]nonylsulfanyl]-1,2,5-thiadiazole diiodide?
The canonical SMILES for 3-(1-methylpyridin-1-ium-3-yl)-4-[9-[[4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazol-3-yl]sulfanyl]nonylsulfanyl]-1,2,5-thiadiazole diiodide is C[n+]1cccc(-c2nsnc2SCCCCCCCCCSc2nsnc2-c2ccc[n+](C)c2)c1.[I-].[I-].
What is the InChIKey of 3-(1-methylpyridin-1-ium-3-yl)-4-[9-[[4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazol-3-yl]sulfanyl]nonylsulfanyl]-1,2,5-thiadiazole diiodide?
The InChIKey is WECNHLIIFGGQJF-UHFFFAOYSA-L. The full InChI is InChI=1S/C25H32N6S4.2HI/c1-30-14-10-12-20(18-30)22-24(28-34-26-22)32-16-8-6-4-3-5-7-9-17-33-25-23(27-35-29-25)21-13-11-15-31(2)19-21;;/h10-15,18-19H,3-9,16-17H2,1-2H3;2*1H/q+2;;/p-2.
What are the key properties of 3-(1-methylpyridin-1-ium-3-yl)-4-[9-[[4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazol-3-yl]sulfanyl]nonylsulfanyl]-1,2,5-thiadiazole diiodide?
3-(1-methylpyridin-1-ium-3-yl)-4-[9-[[4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazol-3-yl]sulfanyl]nonylsulfanyl]-1,2,5-thiadiazole diiodide has a molecular weight of 798.65 g/mol, XLogP of -0.00, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpyridin-1-ium-3-yl)-4-[9-[[4-(1-methylpyridin-1-ium-3-yl)-1,2,5-thiadiazol-3-yl]sulfanyl]nonylsulfanyl]-1,2,5-thiadiazole diiodide is sourced from PubChem (CID 10876517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).