3-methyl-1-[8-(3-methylpyridin-1-ium-1-yl)octyl]pyridin-1-ium diiodide

C20H30I2N2 — CID 11238208

IUPAC3-methyl-1-[8-(3-methylpyridin-1-ium-1-yl)octyl]pyridin-1-ium diiodide
SMILESCc1ccc[n+](CCCCCCCC[n+]2cccc(C)c2)c1.[I-].[I-]
InChIInChI=1S/C20H30N2.2HI/c1-19-11-9-15-21(17-19)13-7-5-3-4-6-8-14-22-16-10-12-20(2)18-22;;/h9-12,15-18H,3-8,13-14H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyCTBIXTAVUQIVJA-UHFFFAOYSA-L
MW552.28 g/mol
LogP-2.07
Rot. Bonds9

About 3-methyl-1-[8-(3-methylpyridin-1-ium-1-yl)octyl]pyridin-1-ium diiodide

3-methyl-1-[8-(3-methylpyridin-1-ium-1-yl)octyl]pyridin-1-ium diiodide (PubChem CID 11238208) has the molecular formula C20H30I2N2 and a molecular weight of 552.28 g/mol. Its IUPAC name is 3-methyl-1-[8-(3-methylpyridin-1-ium-1-yl)octyl]pyridin-1-ium diiodide.

Molecular Properties

Compound Name3-methyl-1-[8-(3-methylpyridin-1-ium-1-yl)octyl]pyridin-1-ium diiodide
PubChem CID11238208
Molecular FormulaC20H30I2N2
Molecular Weight552.28 g/mol
Exact Mass552.05
IUPAC Name3-methyl-1-[8-(3-methylpyridin-1-ium-1-yl)octyl]pyridin-1-ium diiodide
SMILESCc1ccc[n+](CCCCCCCC[n+]2cccc(C)c2)c1.[I-].[I-]
InChIInChI=1S/C20H30N2.2HI/c1-19-11-9-15-21(17-19)13-7-5-3-4-6-8-14-22-16-10-12-20(2)18-22;;/h9-12,15-18H,3-8,13-14H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyCTBIXTAVUQIVJA-UHFFFAOYSA-L
XLogP-2.07
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.28
LogP ≤ 5-2.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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-methyl-1-[8-(3-methylpyridin-1-ium-1-yl)octyl]pyridin-1-ium diiodide?
The IUPAC name of 3-methyl-1-[8-(3-methylpyridin-1-ium-1-yl)octyl]pyridin-1-ium diiodide (CID 11238208) is 3-methyl-1-[8-(3-methylpyridin-1-ium-1-yl)octyl]pyridin-1-ium diiodide.
What is the SMILES notation for 3-methyl-1-[8-(3-methylpyridin-1-ium-1-yl)octyl]pyridin-1-ium diiodide?
The canonical SMILES for 3-methyl-1-[8-(3-methylpyridin-1-ium-1-yl)octyl]pyridin-1-ium diiodide is Cc1ccc[n+](CCCCCCCC[n+]2cccc(C)c2)c1.[I-].[I-].
What is the InChIKey of 3-methyl-1-[8-(3-methylpyridin-1-ium-1-yl)octyl]pyridin-1-ium diiodide?
The InChIKey is CTBIXTAVUQIVJA-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H30N2.2HI/c1-19-11-9-15-21(17-19)13-7-5-3-4-6-8-14-22-16-10-12-20(2)18-22;;/h9-12,15-18H,3-8,13-14H2,1-2H3;2*1H/q+2;;/p-2.
What are the key properties of 3-methyl-1-[8-(3-methylpyridin-1-ium-1-yl)octyl]pyridin-1-ium diiodide?
3-methyl-1-[8-(3-methylpyridin-1-ium-1-yl)octyl]pyridin-1-ium diiodide has a molecular weight of 552.28 g/mol, XLogP of -2.07, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[8-(3-methylpyridin-1-ium-1-yl)octyl]pyridin-1-ium diiodide is sourced from PubChem (CID 11238208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).