1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium diiodide

C12H14I2N2 — CID 16121

IUPAC1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium diiodide
SMILESC[n+]1ccc(-c2cc[n+](C)cc2)cc1.[I-].[I-]
InChIInChI=1S/C12H14N2.2HI/c1-13-7-3-11(4-8-13)12-5-9-14(2)10-6-12;;/h3-10H,1-2H3;2*1H/q+2;;/p-2
InChIKeyJZLZVBMQJMQNJU-UHFFFAOYSA-L
MW440.07 g/mol
LogP-4.99
Rot. Bonds1

About 1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium diiodide

1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium diiodide (PubChem CID 16121) has the molecular formula C12H14I2N2 and a molecular weight of 440.07 g/mol. Its IUPAC name is 1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium diiodide.

Molecular Properties

Compound Name1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium diiodide
PubChem CID16121
Molecular FormulaC12H14I2N2
Molecular Weight440.07 g/mol
Exact Mass439.92
IUPAC Name1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium diiodide
SMILESC[n+]1ccc(-c2cc[n+](C)cc2)cc1.[I-].[I-]
InChIInChI=1S/C12H14N2.2HI/c1-13-7-3-11(4-8-13)12-5-9-14(2)10-6-12;;/h3-10H,1-2H3;2*1H/q+2;;/p-2
InChIKeyJZLZVBMQJMQNJU-UHFFFAOYSA-L
XLogP-4.99
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.07
LogP ≤ 5-4.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'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 1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium diiodide?
The IUPAC name of 1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium diiodide (CID 16121) is 1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium diiodide.
What is the SMILES notation for 1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium diiodide?
The canonical SMILES for 1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium diiodide is C[n+]1ccc(-c2cc[n+](C)cc2)cc1.[I-].[I-].
What is the InChIKey of 1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium diiodide?
The InChIKey is JZLZVBMQJMQNJU-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H14N2.2HI/c1-13-7-3-11(4-8-13)12-5-9-14(2)10-6-12;;/h3-10H,1-2H3;2*1H/q+2;;/p-2.
What are the key properties of 1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium diiodide?
1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium diiodide has a molecular weight of 440.07 g/mol, XLogP of -4.99, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium diiodide is sourced from PubChem (CID 16121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).