1-ethyl-3-methyl-4,5-dihydroimidazol-3-ium chloride

C6H13ClN2 — CID 14151188

IUPAC1-ethyl-3-methyl-4,5-dihydroimidazol-3-ium chloride
SMILESCCN1C=[N+](C)CC1.[Cl-]
InChIInChI=1S/C6H13N2.ClH/c1-3-8-5-4-7(2)6-8;/h6H,3-5H2,1-2H3;1H/q+1;/p-1
InChIKeyQVGIXQDXNWWKCI-UHFFFAOYSA-M
MW148.64 g/mol
LogP-3.00
Rot. Bonds1

About 1-ethyl-3-methyl-4,5-dihydroimidazol-3-ium chloride

1-ethyl-3-methyl-4,5-dihydroimidazol-3-ium chloride (PubChem CID 14151188) has the molecular formula C6H13ClN2 and a molecular weight of 148.64 g/mol. Its IUPAC name is 1-ethyl-3-methyl-4,5-dihydroimidazol-3-ium chloride.

Molecular Properties

Compound Name1-ethyl-3-methyl-4,5-dihydroimidazol-3-ium chloride
PubChem CID14151188
Molecular FormulaC6H13ClN2
Molecular Weight148.64 g/mol
Exact Mass148.08
IUPAC Name1-ethyl-3-methyl-4,5-dihydroimidazol-3-ium chloride
SMILESCCN1C=[N+](C)CC1.[Cl-]
InChIInChI=1S/C6H13N2.ClH/c1-3-8-5-4-7(2)6-8;/h6H,3-5H2,1-2H3;1H/q+1;/p-1
InChIKeyQVGIXQDXNWWKCI-UHFFFAOYSA-M
XLogP-3.00
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.64
LogP ≤ 5-3.00
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-ethyl-3-methyl-4,5-dihydroimidazol-3-ium chloride?
The IUPAC name of 1-ethyl-3-methyl-4,5-dihydroimidazol-3-ium chloride (CID 14151188) is 1-ethyl-3-methyl-4,5-dihydroimidazol-3-ium chloride.
What is the SMILES notation for 1-ethyl-3-methyl-4,5-dihydroimidazol-3-ium chloride?
The canonical SMILES for 1-ethyl-3-methyl-4,5-dihydroimidazol-3-ium chloride is CCN1C=[N+](C)CC1.[Cl-].
What is the InChIKey of 1-ethyl-3-methyl-4,5-dihydroimidazol-3-ium chloride?
The InChIKey is QVGIXQDXNWWKCI-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H13N2.ClH/c1-3-8-5-4-7(2)6-8;/h6H,3-5H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-ethyl-3-methyl-4,5-dihydroimidazol-3-ium chloride?
1-ethyl-3-methyl-4,5-dihydroimidazol-3-ium chloride has a molecular weight of 148.64 g/mol, XLogP of -3.00, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-methyl-4,5-dihydroimidazol-3-ium chloride is sourced from PubChem (CID 14151188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).