1-methyl-4-(1-undecylpyridin-1-ium-4-yl)pyridin-1-ium

C22H34N2+2 — CID 68546640

IUPAC1-methyl-4-(1-undecylpyridin-1-ium-4-yl)pyridin-1-ium
SMILESCCCCCCCCCCC[n+]1ccc(-c2cc[n+](C)cc2)cc1
InChIInChI=1S/C22H34N2/c1-3-4-5-6-7-8-9-10-11-16-24-19-14-22(15-20-24)21-12-17-23(2)18-13-21/h12-15,17-20H,3-11,16H2,1-2H3/q+2
InChIKeyMFYTWYSSKFHCPX-UHFFFAOYSA-N
MW326.53 g/mol
LogP5.00
Rot. Bonds11

About 1-methyl-4-(1-undecylpyridin-1-ium-4-yl)pyridin-1-ium

1-methyl-4-(1-undecylpyridin-1-ium-4-yl)pyridin-1-ium (PubChem CID 68546640) has the molecular formula C22H34N2+2 and a molecular weight of 326.53 g/mol. Its IUPAC name is 1-methyl-4-(1-undecylpyridin-1-ium-4-yl)pyridin-1-ium.

Molecular Properties

Compound Name1-methyl-4-(1-undecylpyridin-1-ium-4-yl)pyridin-1-ium
PubChem CID68546640
Molecular FormulaC22H34N2+2
Molecular Weight326.53 g/mol
Exact Mass326.27
IUPAC Name1-methyl-4-(1-undecylpyridin-1-ium-4-yl)pyridin-1-ium
SMILESCCCCCCCCCCC[n+]1ccc(-c2cc[n+](C)cc2)cc1
InChIInChI=1S/C22H34N2/c1-3-4-5-6-7-8-9-10-11-16-24-19-14-22(15-20-24)21-12-17-23(2)18-13-21/h12-15,17-20H,3-11,16H2,1-2H3/q+2
InChIKeyMFYTWYSSKFHCPX-UHFFFAOYSA-N
XLogP5.00
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.53
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-methyl-4-(1-tetradecylpyridin-1-ium-4-yl)pyridin-1-ium
CID 3495746
1-tetradecyl-4-[1-[4-[4-(1-tetradecylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]pyridin-1-ium-4-yl]pyridin-1-ium
CID 102224171
1-methyl-4-[1-[12-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium-4-yl]pyridin-1-ium
CID 101013957
1-dodecyl-4-(1-dodecylpyridin-1-ium-4-yl)pyridin-1-ium bromide
CID 54607465
1-butyl-4-(1-heptylpyridin-1-ium-4-yl)pyridin-1-ium
CID 102190926
1-butyl-4-(1-octadecylpyridin-1-ium-4-yl)pyridin-1-ium
CID 70694251
1-methyl-4-[1-[4-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]pyridin-1-ium-4-yl]pyridin-1-ium tetrachloride
CID 11734241
1-ethyl-4-(1-heptylpyridin-1-ium-4-yl)pyridin-1-ium
CID 68551074
1-pentyl-4-[1-(12-pyridin-1-ium-1-yldodecyl)pyridin-1-ium-4-yl]pyridin-1-ium
CID 102431156
3-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propan-1-amine
CID 71375197
11-[4-(1-dodecylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]undecane-1-thiol
CID 101273355
1-heptyl-4-pyridin-1-ium-4-ylpyridin-1-ium;bromide;chloride
CID 172790212

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(1-undecylpyridin-1-ium-4-yl)pyridin-1-ium?
The IUPAC name of 1-methyl-4-(1-undecylpyridin-1-ium-4-yl)pyridin-1-ium (CID 68546640) is 1-methyl-4-(1-undecylpyridin-1-ium-4-yl)pyridin-1-ium.
What is the SMILES notation for 1-methyl-4-(1-undecylpyridin-1-ium-4-yl)pyridin-1-ium?
The canonical SMILES for 1-methyl-4-(1-undecylpyridin-1-ium-4-yl)pyridin-1-ium is CCCCCCCCCCC[n+]1ccc(-c2cc[n+](C)cc2)cc1.
What is the InChIKey of 1-methyl-4-(1-undecylpyridin-1-ium-4-yl)pyridin-1-ium?
The InChIKey is MFYTWYSSKFHCPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2/c1-3-4-5-6-7-8-9-10-11-16-24-19-14-22(15-20-24)21-12-17-23(2)18-13-21/h12-15,17-20H,3-11,16H2,1-2H3/q+2.
What are the key properties of 1-methyl-4-(1-undecylpyridin-1-ium-4-yl)pyridin-1-ium?
1-methyl-4-(1-undecylpyridin-1-ium-4-yl)pyridin-1-ium has a molecular weight of 326.53 g/mol, XLogP of 5.00, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(1-undecylpyridin-1-ium-4-yl)pyridin-1-ium is sourced from PubChem (CID 68546640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).