1,3-dimethyl-4,5-dihydroimidazol-1-ium chloride

C5H11ClN2 — CID 67079324

IUPAC1,3-dimethyl-4,5-dihydroimidazol-1-ium chloride
SMILESCN1C=[N+](C)CC1.[Cl-]
InChIInChI=1S/C5H11N2.ClH/c1-6-3-4-7(2)5-6;/h5H,3-4H2,1-2H3;1H/q+1;/p-1
InChIKeyZULMYBCALMHWTM-UHFFFAOYSA-M
MW134.61 g/mol
LogP-3.39
Rot. Bonds

About 1,3-dimethyl-4,5-dihydroimidazol-1-ium chloride

1,3-dimethyl-4,5-dihydroimidazol-1-ium chloride (PubChem CID 67079324) has the molecular formula C5H11ClN2 and a molecular weight of 134.61 g/mol. Its IUPAC name is 1,3-dimethyl-4,5-dihydroimidazol-1-ium chloride.

Molecular Properties

Compound Name1,3-dimethyl-4,5-dihydroimidazol-1-ium chloride
PubChem CID67079324
Molecular FormulaC5H11ClN2
Molecular Weight134.61 g/mol
Exact Mass134.06
IUPAC Name1,3-dimethyl-4,5-dihydroimidazol-1-ium chloride
SMILESCN1C=[N+](C)CC1.[Cl-]
InChIInChI=1S/C5H11N2.ClH/c1-6-3-4-7(2)5-6;/h5H,3-4H2,1-2H3;1H/q+1;/p-1
InChIKeyZULMYBCALMHWTM-UHFFFAOYSA-M
XLogP-3.39
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.61
LogP ≤ 5-3.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-4,5-dihydroimidazol-1-ium chloride?
The IUPAC name of 1,3-dimethyl-4,5-dihydroimidazol-1-ium chloride (CID 67079324) is 1,3-dimethyl-4,5-dihydroimidazol-1-ium chloride.
What is the SMILES notation for 1,3-dimethyl-4,5-dihydroimidazol-1-ium chloride?
The canonical SMILES for 1,3-dimethyl-4,5-dihydroimidazol-1-ium chloride is CN1C=[N+](C)CC1.[Cl-].
What is the InChIKey of 1,3-dimethyl-4,5-dihydroimidazol-1-ium chloride?
The InChIKey is ZULMYBCALMHWTM-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H11N2.ClH/c1-6-3-4-7(2)5-6;/h5H,3-4H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1,3-dimethyl-4,5-dihydroimidazol-1-ium chloride?
1,3-dimethyl-4,5-dihydroimidazol-1-ium chloride has a molecular weight of 134.61 g/mol, XLogP of -3.39, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-4,5-dihydroimidazol-1-ium chloride is sourced from PubChem (CID 67079324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).