bis(3-methylpyridin-1-ium) dichloride

C12H16Cl2N2 — CID 139056966

IUPACbis(3-methylpyridin-1-ium) dichloride
SMILESCc1ccc[nH+]c1.Cc1ccc[nH+]c1.[Cl-].[Cl-]
InChIInChI=1S/2C6H7N.2ClH/c2*1-6-3-2-4-7-5-6;;/h2*2-5H,1H3;2*1H
InChIKeyRMHWHCHRGDOEKL-UHFFFAOYSA-N
MW259.18 g/mol
LogP-4.37
Rot. Bonds

About bis(3-methylpyridin-1-ium) dichloride

bis(3-methylpyridin-1-ium) dichloride (PubChem CID 139056966) has the molecular formula C12H16Cl2N2 and a molecular weight of 259.18 g/mol. Its IUPAC name is bis(3-methylpyridin-1-ium) dichloride.

Molecular Properties

Compound Namebis(3-methylpyridin-1-ium) dichloride
PubChem CID139056966
Molecular FormulaC12H16Cl2N2
Molecular Weight259.18 g/mol
Exact Mass258.07
IUPAC Namebis(3-methylpyridin-1-ium) dichloride
SMILESCc1ccc[nH+]c1.Cc1ccc[nH+]c1.[Cl-].[Cl-]
InChIInChI=1S/2C6H7N.2ClH/c2*1-6-3-2-4-7-5-6;;/h2*2-5H,1H3;2*1H
InChIKeyRMHWHCHRGDOEKL-UHFFFAOYSA-N
XLogP-4.37
TPSA28.28 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.18
LogP ≤ 5-4.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of bis(3-methylpyridin-1-ium) dichloride?
The IUPAC name of bis(3-methylpyridin-1-ium) dichloride (CID 139056966) is bis(3-methylpyridin-1-ium) dichloride.
What is the SMILES notation for bis(3-methylpyridin-1-ium) dichloride?
The canonical SMILES for bis(3-methylpyridin-1-ium) dichloride is Cc1ccc[nH+]c1.Cc1ccc[nH+]c1.[Cl-].[Cl-].
What is the InChIKey of bis(3-methylpyridin-1-ium) dichloride?
The InChIKey is RMHWHCHRGDOEKL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H7N.2ClH/c2*1-6-3-2-4-7-5-6;;/h2*2-5H,1H3;2*1H.
What are the key properties of bis(3-methylpyridin-1-ium) dichloride?
bis(3-methylpyridin-1-ium) dichloride has a molecular weight of 259.18 g/mol, XLogP of -4.37, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-methylpyridin-1-ium) dichloride is sourced from PubChem (CID 139056966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).