1-(cyclopenta-1,3-dien-1-ylmethyl)pyridin-1-ium

C11H12N+ — CID 13271537

IUPAC1-(cyclopenta-1,3-dien-1-ylmethyl)pyridin-1-ium
SMILESC1=CCC(C[n+]2ccccc2)=C1
InChIInChI=1S/C11H12N/c1-4-8-12(9-5-1)10-11-6-2-3-7-11/h1-6,8-9H,7,10H2/q+1
InChIKeyKASKSMMEBPJFNE-UHFFFAOYSA-N
MW158.22 g/mol
LogP1.86
Rot. Bonds2

About 1-(cyclopenta-1,3-dien-1-ylmethyl)pyridin-1-ium

1-(cyclopenta-1,3-dien-1-ylmethyl)pyridin-1-ium (PubChem CID 13271537) has the molecular formula C11H12N+ and a molecular weight of 158.22 g/mol. Its IUPAC name is 1-(cyclopenta-1,3-dien-1-ylmethyl)pyridin-1-ium.

Molecular Properties

Compound Name1-(cyclopenta-1,3-dien-1-ylmethyl)pyridin-1-ium
PubChem CID13271537
Molecular FormulaC11H12N+
Molecular Weight158.22 g/mol
Exact Mass158.10
IUPAC Name1-(cyclopenta-1,3-dien-1-ylmethyl)pyridin-1-ium
SMILESC1=CCC(C[n+]2ccccc2)=C1
InChIInChI=1S/C11H12N/c1-4-8-12(9-5-1)10-11-6-2-3-7-11/h1-6,8-9H,7,10H2/q+1
InChIKeyKASKSMMEBPJFNE-UHFFFAOYSA-N
XLogP1.86
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.22
LogP ≤ 51.86
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-(cyclopenta-1,3-dien-1-ylmethyl)-3-ethylimidazol-1-ium
CID 139239035
1-ethylcyclopenta-1,3-diene
CID 528166
1-(2-methylpropyl)cyclopenta-1,3-diene
CID 528164
bis(1-ethylcyclopenta-1,3-diene);ruthenium
CID 12730332
1-(2-methylbutyl)cyclopenta-1,3-diene
CID 12615007
1-ethylcyclopenta-1,3-diene;1H-pyrrole
CID 161342493
1-benzylpyridin-1-ium;ethane
CID 90840399
1-(2-chloroethyl)cyclopenta-1,3-diene
CID 67710755
carbanide;cyclopenta-1,3-dien-1-ylmethanol;titanium(3+);dichloride
CID 87682441
1-[[4-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]pyridin-1-ium dibromide
CID 3036637
2-cyclopenta-1,3-dien-1-ylethyl(trimethyl)silane
CID 70149774
1-benzylpyridin-1-ium;copper
CID 175162288

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopenta-1,3-dien-1-ylmethyl)pyridin-1-ium?
The IUPAC name of 1-(cyclopenta-1,3-dien-1-ylmethyl)pyridin-1-ium (CID 13271537) is 1-(cyclopenta-1,3-dien-1-ylmethyl)pyridin-1-ium.
What is the SMILES notation for 1-(cyclopenta-1,3-dien-1-ylmethyl)pyridin-1-ium?
The canonical SMILES for 1-(cyclopenta-1,3-dien-1-ylmethyl)pyridin-1-ium is C1=CCC(C[n+]2ccccc2)=C1.
What is the InChIKey of 1-(cyclopenta-1,3-dien-1-ylmethyl)pyridin-1-ium?
The InChIKey is KASKSMMEBPJFNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N/c1-4-8-12(9-5-1)10-11-6-2-3-7-11/h1-6,8-9H,7,10H2/q+1.
What are the key properties of 1-(cyclopenta-1,3-dien-1-ylmethyl)pyridin-1-ium?
1-(cyclopenta-1,3-dien-1-ylmethyl)pyridin-1-ium has a molecular weight of 158.22 g/mol, XLogP of 1.86, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopenta-1,3-dien-1-ylmethyl)pyridin-1-ium is sourced from PubChem (CID 13271537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).