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

C11H15N2+ — CID 139239035

IUPAC1-(cyclopenta-1,3-dien-1-ylmethyl)-3-ethylimidazol-1-ium
SMILESCCn1cc[n+](CC2=CC=CC2)c1
InChIInChI=1S/C11H15N2/c1-2-12-7-8-13(10-12)9-11-5-3-4-6-11/h3-5,7-8,10H,2,6,9H2,1H3/q+1
InChIKeyWOGRUABURYECQT-UHFFFAOYSA-N
MW175.25 g/mol
LogP1.68
Rot. Bonds3

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

1-(cyclopenta-1,3-dien-1-ylmethyl)-3-ethylimidazol-1-ium (PubChem CID 139239035) has the molecular formula C11H15N2+ and a molecular weight of 175.25 g/mol. Its IUPAC name is 1-(cyclopenta-1,3-dien-1-ylmethyl)-3-ethylimidazol-1-ium.

Molecular Properties

Compound Name1-(cyclopenta-1,3-dien-1-ylmethyl)-3-ethylimidazol-1-ium
PubChem CID139239035
Molecular FormulaC11H15N2+
Molecular Weight175.25 g/mol
Exact Mass175.12
IUPAC Name1-(cyclopenta-1,3-dien-1-ylmethyl)-3-ethylimidazol-1-ium
SMILESCCn1cc[n+](CC2=CC=CC2)c1
InChIInChI=1S/C11H15N2/c1-2-12-7-8-13(10-12)9-11-5-3-4-6-11/h3-5,7-8,10H,2,6,9H2,1H3/q+1
InChIKeyWOGRUABURYECQT-UHFFFAOYSA-N
XLogP1.68
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.25
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(cyclopenta-1,3-dien-1-ylmethyl)-3-ethylimidazol-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(cyclopenta-1,3-dien-1-ylmethyl)pyridin-1-ium
CID 13271537
1-(3-cyclopenta-1,3-dien-1-ylpropyl)-3-methylimidazol-3-ium
CID 102449908
1-ethyl-3-(2-methylpropyl)imidazol-3-ium bromide
CID 10585696
1-ethylpyrrole;1-prop-2-enylcyclopenta-1,3-diene
CID 174581949
1-(2-chloroethyl)-3-ethylimidazol-1-ium chloride
CID 141218424
1-ethyl-3-(2-methylpropoxymethyl)imidazol-3-ium
CID 125115309
1-[[4-[[3-[[4-[(3-benzylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]-3-[[2-[(3-ethylimidazol-1-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium
CID 123715886
1-ethyl-3-[(4-propan-2-ylcyclohexyl)methyl]imidazol-3-ium
CID 88868801
4-(3-ethylimidazol-1-ium-1-yl)butanoic acid
CID 101204124
1,3-diethylimidazol-1-ium;methyl sulfate
CID 87103587
1-ethyl-3-methylimidazol-3-ium;trihydroiodide
CID 175038579
butane;[3-[(3-ethenylimidazol-1-ium-1-yl)methyl]-5-[(3-ethylimidazol-1-ium-1-yl)methyl]phenyl]methylphosphane
CID 142611553

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopenta-1,3-dien-1-ylmethyl)-3-ethylimidazol-1-ium?
The IUPAC name of 1-(cyclopenta-1,3-dien-1-ylmethyl)-3-ethylimidazol-1-ium (CID 139239035) is 1-(cyclopenta-1,3-dien-1-ylmethyl)-3-ethylimidazol-1-ium.
What is the SMILES notation for 1-(cyclopenta-1,3-dien-1-ylmethyl)-3-ethylimidazol-1-ium?
The canonical SMILES for 1-(cyclopenta-1,3-dien-1-ylmethyl)-3-ethylimidazol-1-ium is CCn1cc[n+](CC2=CC=CC2)c1.
What is the InChIKey of 1-(cyclopenta-1,3-dien-1-ylmethyl)-3-ethylimidazol-1-ium?
The InChIKey is WOGRUABURYECQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N2/c1-2-12-7-8-13(10-12)9-11-5-3-4-6-11/h3-5,7-8,10H,2,6,9H2,1H3/q+1.
What are the key properties of 1-(cyclopenta-1,3-dien-1-ylmethyl)-3-ethylimidazol-1-ium?
1-(cyclopenta-1,3-dien-1-ylmethyl)-3-ethylimidazol-1-ium has a molecular weight of 175.25 g/mol, XLogP of 1.68, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopenta-1,3-dien-1-ylmethyl)-3-ethylimidazol-1-ium is sourced from PubChem (CID 139239035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).