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

C12H14Cl2N2 — CID 15938

IUPAC1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium dichloride
SMILESC[n+]1ccc(-c2cc[n+](C)cc2)cc1.[Cl-].[Cl-]
InChIInChI=1S/C12H14N2.2ClH/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
InChIKeyFIKAKWIAUPDISJ-UHFFFAOYSA-L
MW257.16 g/mol
LogP-4.99
Rot. Bonds1

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

1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium dichloride (PubChem CID 15938) has the molecular formula C12H14Cl2N2 and a molecular weight of 257.16 g/mol. Its IUPAC name is 1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium dichloride.

Molecular Properties

Compound Name1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium dichloride
PubChem CID15938
Molecular FormulaC12H14Cl2N2
Molecular Weight257.16 g/mol
Exact Mass256.05
IUPAC Name1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium dichloride
SMILESC[n+]1ccc(-c2cc[n+](C)cc2)cc1.[Cl-].[Cl-]
InChIInChI=1S/C12H14N2.2ClH/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
InChIKeyFIKAKWIAUPDISJ-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 ≤ 500257.16
LogP ≤ 5-4.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'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 dichloride?
The IUPAC name of 1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium dichloride (CID 15938) is 1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium dichloride.
What is the SMILES notation for 1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium dichloride?
The canonical SMILES for 1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium dichloride is C[n+]1ccc(-c2cc[n+](C)cc2)cc1.[Cl-].[Cl-].
What is the InChIKey of 1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium dichloride?
The InChIKey is FIKAKWIAUPDISJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H14N2.2ClH/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 dichloride?
1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium dichloride has a molecular weight of 257.16 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 dichloride is sourced from PubChem (CID 15938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).