3-methyl-1-[10-(3-methylpyridin-1-ium-1-yl)decyl]pyridin-1-ium diiodide

C22H34I2N2 — CID 11421854

IUPAC3-methyl-1-[10-(3-methylpyridin-1-ium-1-yl)decyl]pyridin-1-ium diiodide
SMILESCc1ccc[n+](CCCCCCCCCC[n+]2cccc(C)c2)c1.[I-].[I-]
InChIInChI=1S/C22H34N2.2HI/c1-21-13-11-17-23(19-21)15-9-7-5-3-4-6-8-10-16-24-18-12-14-22(2)20-24;;/h11-14,17-20H,3-10,15-16H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyGMIGEVLABVAPDI-UHFFFAOYSA-L
MW580.34 g/mol
LogP-1.29
Rot. Bonds11

About 3-methyl-1-[10-(3-methylpyridin-1-ium-1-yl)decyl]pyridin-1-ium diiodide

3-methyl-1-[10-(3-methylpyridin-1-ium-1-yl)decyl]pyridin-1-ium diiodide (PubChem CID 11421854) has the molecular formula C22H34I2N2 and a molecular weight of 580.34 g/mol. Its IUPAC name is 3-methyl-1-[10-(3-methylpyridin-1-ium-1-yl)decyl]pyridin-1-ium diiodide.

Molecular Properties

Compound Name3-methyl-1-[10-(3-methylpyridin-1-ium-1-yl)decyl]pyridin-1-ium diiodide
PubChem CID11421854
Molecular FormulaC22H34I2N2
Molecular Weight580.34 g/mol
Exact Mass580.08
IUPAC Name3-methyl-1-[10-(3-methylpyridin-1-ium-1-yl)decyl]pyridin-1-ium diiodide
SMILESCc1ccc[n+](CCCCCCCCCC[n+]2cccc(C)c2)c1.[I-].[I-]
InChIInChI=1S/C22H34N2.2HI/c1-21-13-11-17-23(19-21)15-9-7-5-3-4-6-8-10-16-24-18-12-14-22(2)20-24;;/h11-14,17-20H,3-10,15-16H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyGMIGEVLABVAPDI-UHFFFAOYSA-L
XLogP-1.29
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.34
LogP ≤ 5-1.29
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-[10-(3-methylpyridin-1-ium-1-yl)decyl]pyridin-1-ium diiodide?
The IUPAC name of 3-methyl-1-[10-(3-methylpyridin-1-ium-1-yl)decyl]pyridin-1-ium diiodide (CID 11421854) is 3-methyl-1-[10-(3-methylpyridin-1-ium-1-yl)decyl]pyridin-1-ium diiodide.
What is the SMILES notation for 3-methyl-1-[10-(3-methylpyridin-1-ium-1-yl)decyl]pyridin-1-ium diiodide?
The canonical SMILES for 3-methyl-1-[10-(3-methylpyridin-1-ium-1-yl)decyl]pyridin-1-ium diiodide is Cc1ccc[n+](CCCCCCCCCC[n+]2cccc(C)c2)c1.[I-].[I-].
What is the InChIKey of 3-methyl-1-[10-(3-methylpyridin-1-ium-1-yl)decyl]pyridin-1-ium diiodide?
The InChIKey is GMIGEVLABVAPDI-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H34N2.2HI/c1-21-13-11-17-23(19-21)15-9-7-5-3-4-6-8-10-16-24-18-12-14-22(2)20-24;;/h11-14,17-20H,3-10,15-16H2,1-2H3;2*1H/q+2;;/p-2.
What are the key properties of 3-methyl-1-[10-(3-methylpyridin-1-ium-1-yl)decyl]pyridin-1-ium diiodide?
3-methyl-1-[10-(3-methylpyridin-1-ium-1-yl)decyl]pyridin-1-ium diiodide has a molecular weight of 580.34 g/mol, XLogP of -1.29, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[10-(3-methylpyridin-1-ium-1-yl)decyl]pyridin-1-ium diiodide is sourced from PubChem (CID 11421854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).