1-tert-butyl-3-ethyl-4,5-dihydroimidazol-3-ium chloride

C9H19ClN2 — CID 89189305

IUPAC1-tert-butyl-3-ethyl-4,5-dihydroimidazol-3-ium chloride
SMILESCC[N+]1=CN(C(C)(C)C)CC1.[Cl-]
InChIInChI=1S/C9H19N2.ClH/c1-5-10-6-7-11(8-10)9(2,3)4;/h8H,5-7H2,1-4H3;1H/q+1;/p-1
InChIKeyVRIMBAGMCFLRRY-UHFFFAOYSA-M
MW190.72 g/mol
LogP-1.83
Rot. Bonds1

About 1-tert-butyl-3-ethyl-4,5-dihydroimidazol-3-ium chloride

1-tert-butyl-3-ethyl-4,5-dihydroimidazol-3-ium chloride (PubChem CID 89189305) has the molecular formula C9H19ClN2 and a molecular weight of 190.72 g/mol. Its IUPAC name is 1-tert-butyl-3-ethyl-4,5-dihydroimidazol-3-ium chloride.

Molecular Properties

Compound Name1-tert-butyl-3-ethyl-4,5-dihydroimidazol-3-ium chloride
PubChem CID89189305
Molecular FormulaC9H19ClN2
Molecular Weight190.72 g/mol
Exact Mass190.12
IUPAC Name1-tert-butyl-3-ethyl-4,5-dihydroimidazol-3-ium chloride
SMILESCC[N+]1=CN(C(C)(C)C)CC1.[Cl-]
InChIInChI=1S/C9H19N2.ClH/c1-5-10-6-7-11(8-10)9(2,3)4;/h8H,5-7H2,1-4H3;1H/q+1;/p-1
InChIKeyVRIMBAGMCFLRRY-UHFFFAOYSA-M
XLogP-1.83
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.72
LogP ≤ 5-1.83
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-tert-butyl-3-ethyl-4,5-dihydroimidazol-3-ium chloride?
The IUPAC name of 1-tert-butyl-3-ethyl-4,5-dihydroimidazol-3-ium chloride (CID 89189305) is 1-tert-butyl-3-ethyl-4,5-dihydroimidazol-3-ium chloride.
What is the SMILES notation for 1-tert-butyl-3-ethyl-4,5-dihydroimidazol-3-ium chloride?
The canonical SMILES for 1-tert-butyl-3-ethyl-4,5-dihydroimidazol-3-ium chloride is CC[N+]1=CN(C(C)(C)C)CC1.[Cl-].
What is the InChIKey of 1-tert-butyl-3-ethyl-4,5-dihydroimidazol-3-ium chloride?
The InChIKey is VRIMBAGMCFLRRY-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H19N2.ClH/c1-5-10-6-7-11(8-10)9(2,3)4;/h8H,5-7H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 1-tert-butyl-3-ethyl-4,5-dihydroimidazol-3-ium chloride?
1-tert-butyl-3-ethyl-4,5-dihydroimidazol-3-ium chloride has a molecular weight of 190.72 g/mol, XLogP of -1.83, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-ethyl-4,5-dihydroimidazol-3-ium chloride is sourced from PubChem (CID 89189305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).