1-methylideneimidazolidin-1-ium

C4H9N2+ — CID 123820532

IUPAC1-methylideneimidazolidin-1-ium
SMILESC=[N+]1CCNC1
InChIInChI=1S/C4H9N2/c1-6-3-2-5-4-6/h5H,1-4H2/q+1
InChIKeyYANRIWMZJCKVNM-UHFFFAOYSA-N
MW85.13 g/mol
LogP-0.74
Rot. Bonds

About 1-methylideneimidazolidin-1-ium

1-methylideneimidazolidin-1-ium (PubChem CID 123820532) has the molecular formula C4H9N2+ and a molecular weight of 85.13 g/mol. Its IUPAC name is 1-methylideneimidazolidin-1-ium.

Molecular Properties

Compound Name1-methylideneimidazolidin-1-ium
PubChem CID123820532
Molecular FormulaC4H9N2+
Molecular Weight85.13 g/mol
Exact Mass85.08
IUPAC Name1-methylideneimidazolidin-1-ium
SMILESC=[N+]1CCNC1
InChIInChI=1S/C4H9N2/c1-6-3-2-5-4-6/h5H,1-4H2/q+1
InChIKeyYANRIWMZJCKVNM-UHFFFAOYSA-N
XLogP-0.74
TPSA15.04 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50085.13
LogP ≤ 5-0.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-methylideneimidazolidin-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

Frequently Asked Questions

What is the IUPAC name of 1-methylideneimidazolidin-1-ium?
The IUPAC name of 1-methylideneimidazolidin-1-ium (CID 123820532) is 1-methylideneimidazolidin-1-ium.
What is the SMILES notation for 1-methylideneimidazolidin-1-ium?
The canonical SMILES for 1-methylideneimidazolidin-1-ium is C=[N+]1CCNC1.
What is the InChIKey of 1-methylideneimidazolidin-1-ium?
The InChIKey is YANRIWMZJCKVNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9N2/c1-6-3-2-5-4-6/h5H,1-4H2/q+1.
What are the key properties of 1-methylideneimidazolidin-1-ium?
1-methylideneimidazolidin-1-ium has a molecular weight of 85.13 g/mol, XLogP of -0.74, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylideneimidazolidin-1-ium is sourced from PubChem (CID 123820532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).