1-methyl-2-(4-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)pyridin-1-ium

C14H16N+ — CID 162268108

IUPAC1-methyl-2-(4-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)pyridin-1-ium
SMILESCC1=CC2CC2C=C1c1cccc[n+]1C
InChIInChI=1S/C14H16N/c1-10-7-11-8-12(11)9-13(10)14-5-3-4-6-15(14)2/h3-7,9,11-12H,8H2,1-2H3/q+1
InChIKeyLAYZWWONVRKWQZ-UHFFFAOYSA-N
MW198.29 g/mol
LogP2.49
Rot. Bonds1

About 1-methyl-2-(4-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)pyridin-1-ium

1-methyl-2-(4-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)pyridin-1-ium (PubChem CID 162268108) has the molecular formula C14H16N+ and a molecular weight of 198.29 g/mol. Its IUPAC name is 1-methyl-2-(4-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)pyridin-1-ium.

Molecular Properties

Compound Name1-methyl-2-(4-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)pyridin-1-ium
PubChem CID162268108
Molecular FormulaC14H16N+
Molecular Weight198.29 g/mol
Exact Mass198.13
IUPAC Name1-methyl-2-(4-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)pyridin-1-ium
SMILESCC1=CC2CC2C=C1c1cccc[n+]1C
InChIInChI=1S/C14H16N/c1-10-7-11-8-12(11)9-13(10)14-5-3-4-6-15(14)2/h3-7,9,11-12H,8H2,1-2H3/q+1
InChIKeyLAYZWWONVRKWQZ-UHFFFAOYSA-N
XLogP2.49
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 52.49
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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Related Compounds

1-methyl-2-(1-methylpyridin-1-ium-2-yl)pyridin-1-ium dichloride
CID 69331009
1-methyl-2,6-bis(1-methylpyridin-1-ium-2-yl)pyridin-1-ium
CID 58150990
1-methyl-2-(1,3,6-trimethyl-2,3-dihydro-1H-inden-5-yl)pyridin-1-ium
CID 177074990
2,4,6-tris(1-methylpyridin-1-ium-2-yl)-1,3,5-triazine triiodide
CID 153315437
ethane;1-methyl-2-(3-methyl-2-bicyclo[4.1.0]hepta-2,4-dienyl)pyridin-1-ium;1-methyl-2-(4-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)pyridin-1-ium;1-methyl-2-(3-methyl-1-borabicyclo[4.1.0]hepta-2,4-dien-2-yl)pyridin-1-ium;1-methyl-2-(4-methyl-1-borabicyclo[4.1.0]hepta-2,4-dien-5-yl)pyridin-1-ium;3-methyl-2-(2-methylphenyl)-3-azonia-1,6-diborabicyclo[4.1.0]hepta-2,4-diene;prop-1-yne
CID 162268103
1-methyl-2-(3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-4-yl)pyridin-1-ium
CID 162283141
2-(4-methoxyphenyl)-1-methylpyridin-1-ium iodide
CID 12957521
2-(2-fluoro-6-methylphenyl)-1-methylpyridin-1-ium
CID 140800379
1,2-dimethylpyridin-1-ium;methane
CID 162122842
3,5-bis(1-methylpyridin-1-ium-2-yl)pyridine
CID 145493796
1-methyl-2-(6-methyl-2,3-dihydro-1-benzofuran-7-yl)pyridin-1-ium
CID 140899480
1-methyl-2-(2-methyl-8a,9-dihydro-4bH-fluoren-1-yl)pyridin-1-ium
CID 162107173

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(4-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)pyridin-1-ium?
The IUPAC name of 1-methyl-2-(4-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)pyridin-1-ium (CID 162268108) is 1-methyl-2-(4-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)pyridin-1-ium.
What is the SMILES notation for 1-methyl-2-(4-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)pyridin-1-ium?
The canonical SMILES for 1-methyl-2-(4-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)pyridin-1-ium is CC1=CC2CC2C=C1c1cccc[n+]1C.
What is the InChIKey of 1-methyl-2-(4-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)pyridin-1-ium?
The InChIKey is LAYZWWONVRKWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N/c1-10-7-11-8-12(11)9-13(10)14-5-3-4-6-15(14)2/h3-7,9,11-12H,8H2,1-2H3/q+1.
What are the key properties of 1-methyl-2-(4-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)pyridin-1-ium?
1-methyl-2-(4-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)pyridin-1-ium has a molecular weight of 198.29 g/mol, XLogP of 2.49, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(4-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)pyridin-1-ium is sourced from PubChem (CID 162268108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).