1,3-bis(prop-2-enyl)-1,2-dihydroimidazol-1-ium chloride

C9H15ClN2 — CID 86013007

IUPAC1,3-bis(prop-2-enyl)-1,2-dihydroimidazol-1-ium chloride
SMILESC=CCN1C=C[NH+](CC=C)C1.[Cl-]
InChIInChI=1S/C9H14N2.ClH/c1-3-5-10-7-8-11(9-10)6-4-2;/h3-4,7-8H,1-2,5-6,9H2;1H
InChIKeyXFORERKDWGYKKY-UHFFFAOYSA-N
MW186.69 g/mol
LogP-3.01
Rot. Bonds4

About 1,3-bis(prop-2-enyl)-1,2-dihydroimidazol-1-ium chloride

1,3-bis(prop-2-enyl)-1,2-dihydroimidazol-1-ium chloride (PubChem CID 86013007) has the molecular formula C9H15ClN2 and a molecular weight of 186.69 g/mol. Its IUPAC name is 1,3-bis(prop-2-enyl)-1,2-dihydroimidazol-1-ium chloride.

Molecular Properties

Compound Name1,3-bis(prop-2-enyl)-1,2-dihydroimidazol-1-ium chloride
PubChem CID86013007
Molecular FormulaC9H15ClN2
Molecular Weight186.69 g/mol
Exact Mass186.09
IUPAC Name1,3-bis(prop-2-enyl)-1,2-dihydroimidazol-1-ium chloride
SMILESC=CCN1C=C[NH+](CC=C)C1.[Cl-]
InChIInChI=1S/C9H14N2.ClH/c1-3-5-10-7-8-11(9-10)6-4-2;/h3-4,7-8H,1-2,5-6,9H2;1H
InChIKeyXFORERKDWGYKKY-UHFFFAOYSA-N
XLogP-3.01
TPSA7.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.69
LogP ≤ 5-3.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1,3-bis(prop-2-enyl)-1,2-dihydroimidazol-1-ium chloride 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 1,3-bis(prop-2-enyl)-1,2-dihydroimidazol-1-ium chloride?
The IUPAC name of 1,3-bis(prop-2-enyl)-1,2-dihydroimidazol-1-ium chloride (CID 86013007) is 1,3-bis(prop-2-enyl)-1,2-dihydroimidazol-1-ium chloride.
What is the SMILES notation for 1,3-bis(prop-2-enyl)-1,2-dihydroimidazol-1-ium chloride?
The canonical SMILES for 1,3-bis(prop-2-enyl)-1,2-dihydroimidazol-1-ium chloride is C=CCN1C=C[NH+](CC=C)C1.[Cl-].
What is the InChIKey of 1,3-bis(prop-2-enyl)-1,2-dihydroimidazol-1-ium chloride?
The InChIKey is XFORERKDWGYKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2.ClH/c1-3-5-10-7-8-11(9-10)6-4-2;/h3-4,7-8H,1-2,5-6,9H2;1H.
What are the key properties of 1,3-bis(prop-2-enyl)-1,2-dihydroimidazol-1-ium chloride?
1,3-bis(prop-2-enyl)-1,2-dihydroimidazol-1-ium chloride has a molecular weight of 186.69 g/mol, XLogP of -3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(prop-2-enyl)-1,2-dihydroimidazol-1-ium chloride is sourced from PubChem (CID 86013007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).