1,1,2-tris(prop-2-enyl)imidazol-1-ium chloride

C12H17ClN2 — CID 68571596

IUPAC1,1,2-tris(prop-2-enyl)imidazol-1-ium chloride
SMILESC=CCC1=NC=C[N+]1(CC=C)CC=C.[Cl-]
InChIInChI=1S/C12H17N2.ClH/c1-4-7-12-13-8-11-14(12,9-5-2)10-6-3;/h4-6,8,11H,1-3,7,9-10H2;1H/q+1;/p-1
InChIKeyMZARBLRGMVLXFS-UHFFFAOYSA-M
MW224.73 g/mol
LogP-0.36
Rot. Bonds6

About 1,1,2-tris(prop-2-enyl)imidazol-1-ium chloride

1,1,2-tris(prop-2-enyl)imidazol-1-ium chloride (PubChem CID 68571596) has the molecular formula C12H17ClN2 and a molecular weight of 224.73 g/mol. Its IUPAC name is 1,1,2-tris(prop-2-enyl)imidazol-1-ium chloride.

Molecular Properties

Compound Name1,1,2-tris(prop-2-enyl)imidazol-1-ium chloride
PubChem CID68571596
Molecular FormulaC12H17ClN2
Molecular Weight224.73 g/mol
Exact Mass224.11
IUPAC Name1,1,2-tris(prop-2-enyl)imidazol-1-ium chloride
SMILESC=CCC1=NC=C[N+]1(CC=C)CC=C.[Cl-]
InChIInChI=1S/C12H17N2.ClH/c1-4-7-12-13-8-11-14(12,9-5-2)10-6-3;/h4-6,8,11H,1-3,7,9-10H2;1H/q+1;/p-1
InChIKeyMZARBLRGMVLXFS-UHFFFAOYSA-M
XLogP-0.36
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.73
LogP ≤ 5-0.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,2-tris(prop-2-enyl)imidazol-1-ium chloride?
The IUPAC name of 1,1,2-tris(prop-2-enyl)imidazol-1-ium chloride (CID 68571596) is 1,1,2-tris(prop-2-enyl)imidazol-1-ium chloride.
What is the SMILES notation for 1,1,2-tris(prop-2-enyl)imidazol-1-ium chloride?
The canonical SMILES for 1,1,2-tris(prop-2-enyl)imidazol-1-ium chloride is C=CCC1=NC=C[N+]1(CC=C)CC=C.[Cl-].
What is the InChIKey of 1,1,2-tris(prop-2-enyl)imidazol-1-ium chloride?
The InChIKey is MZARBLRGMVLXFS-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H17N2.ClH/c1-4-7-12-13-8-11-14(12,9-5-2)10-6-3;/h4-6,8,11H,1-3,7,9-10H2;1H/q+1;/p-1.
What are the key properties of 1,1,2-tris(prop-2-enyl)imidazol-1-ium chloride?
1,1,2-tris(prop-2-enyl)imidazol-1-ium chloride has a molecular weight of 224.73 g/mol, XLogP of -0.36, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2-tris(prop-2-enyl)imidazol-1-ium chloride is sourced from PubChem (CID 68571596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).