2-methyl-4-prop-2-enyl-3H-imidazo[1,2-a]benzimidazol-4-ium chloride

C13H14ClN3 — CID 44658299

IUPAC2-methyl-4-prop-2-enyl-3H-imidazo[1,2-a]benzimidazol-4-ium chloride
SMILESC=CC[n+]1c2ccccc2n2cc(C)[nH]c21.[Cl-]
InChIInChI=1S/C13H13N3.ClH/c1-3-8-15-11-6-4-5-7-12(11)16-9-10(2)14-13(15)16;/h3-7,9H,1,8H2,2H3;1H
InChIKeyVBJYBDMEGSNQLX-UHFFFAOYSA-N
MW247.73 g/mol
LogP-0.79
Rot. Bonds2

About 2-methyl-4-prop-2-enyl-3H-imidazo[1,2-a]benzimidazol-4-ium chloride

2-methyl-4-prop-2-enyl-3H-imidazo[1,2-a]benzimidazol-4-ium chloride (PubChem CID 44658299) has the molecular formula C13H14ClN3 and a molecular weight of 247.73 g/mol. Its IUPAC name is 2-methyl-4-prop-2-enyl-3H-imidazo[1,2-a]benzimidazol-4-ium chloride.

Molecular Properties

Compound Name2-methyl-4-prop-2-enyl-3H-imidazo[1,2-a]benzimidazol-4-ium chloride
PubChem CID44658299
Molecular FormulaC13H14ClN3
Molecular Weight247.73 g/mol
Exact Mass247.09
IUPAC Name2-methyl-4-prop-2-enyl-3H-imidazo[1,2-a]benzimidazol-4-ium chloride
SMILESC=CC[n+]1c2ccccc2n2cc(C)[nH]c21.[Cl-]
InChIInChI=1S/C13H13N3.ClH/c1-3-8-15-11-6-4-5-7-12(11)16-9-10(2)14-13(15)16;/h3-7,9H,1,8H2,2H3;1H
InChIKeyVBJYBDMEGSNQLX-UHFFFAOYSA-N
XLogP-0.79
TPSA24.08 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.73
LogP ≤ 5-0.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-prop-2-enyl-3H-imidazo[1,2-a]benzimidazol-4-ium chloride?
The IUPAC name of 2-methyl-4-prop-2-enyl-3H-imidazo[1,2-a]benzimidazol-4-ium chloride (CID 44658299) is 2-methyl-4-prop-2-enyl-3H-imidazo[1,2-a]benzimidazol-4-ium chloride.
What is the SMILES notation for 2-methyl-4-prop-2-enyl-3H-imidazo[1,2-a]benzimidazol-4-ium chloride?
The canonical SMILES for 2-methyl-4-prop-2-enyl-3H-imidazo[1,2-a]benzimidazol-4-ium chloride is C=CC[n+]1c2ccccc2n2cc(C)[nH]c21.[Cl-].
What is the InChIKey of 2-methyl-4-prop-2-enyl-3H-imidazo[1,2-a]benzimidazol-4-ium chloride?
The InChIKey is VBJYBDMEGSNQLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3.ClH/c1-3-8-15-11-6-4-5-7-12(11)16-9-10(2)14-13(15)16;/h3-7,9H,1,8H2,2H3;1H.
What are the key properties of 2-methyl-4-prop-2-enyl-3H-imidazo[1,2-a]benzimidazol-4-ium chloride?
2-methyl-4-prop-2-enyl-3H-imidazo[1,2-a]benzimidazol-4-ium chloride has a molecular weight of 247.73 g/mol, XLogP of -0.79, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-prop-2-enyl-3H-imidazo[1,2-a]benzimidazol-4-ium chloride is sourced from PubChem (CID 44658299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).