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

C8H17ClN2 — CID 89287006

IUPAC1-tert-butyl-3-methyl-4,5-dihydroimidazol-3-ium chloride
SMILESC[N+]1=CN(C(C)(C)C)CC1.[Cl-]
InChIInChI=1S/C8H17N2.ClH/c1-8(2,3)10-6-5-9(4)7-10;/h7H,5-6H2,1-4H3;1H/q+1;/p-1
InChIKeyCJINLWNKOZBXMF-UHFFFAOYSA-M
MW176.69 g/mol
LogP-2.22
Rot. Bonds

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

1-tert-butyl-3-methyl-4,5-dihydroimidazol-3-ium chloride (PubChem CID 89287006) has the molecular formula C8H17ClN2 and a molecular weight of 176.69 g/mol. Its IUPAC name is 1-tert-butyl-3-methyl-4,5-dihydroimidazol-3-ium chloride.

Molecular Properties

Compound Name1-tert-butyl-3-methyl-4,5-dihydroimidazol-3-ium chloride
PubChem CID89287006
Molecular FormulaC8H17ClN2
Molecular Weight176.69 g/mol
Exact Mass176.11
IUPAC Name1-tert-butyl-3-methyl-4,5-dihydroimidazol-3-ium chloride
SMILESC[N+]1=CN(C(C)(C)C)CC1.[Cl-]
InChIInChI=1S/C8H17N2.ClH/c1-8(2,3)10-6-5-9(4)7-10;/h7H,5-6H2,1-4H3;1H/q+1;/p-1
InChIKeyCJINLWNKOZBXMF-UHFFFAOYSA-M
XLogP-2.22
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.69
LogP ≤ 5-2.22
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-methyl-4,5-dihydroimidazol-3-ium chloride?
The IUPAC name of 1-tert-butyl-3-methyl-4,5-dihydroimidazol-3-ium chloride (CID 89287006) is 1-tert-butyl-3-methyl-4,5-dihydroimidazol-3-ium chloride.
What is the SMILES notation for 1-tert-butyl-3-methyl-4,5-dihydroimidazol-3-ium chloride?
The canonical SMILES for 1-tert-butyl-3-methyl-4,5-dihydroimidazol-3-ium chloride is C[N+]1=CN(C(C)(C)C)CC1.[Cl-].
What is the InChIKey of 1-tert-butyl-3-methyl-4,5-dihydroimidazol-3-ium chloride?
The InChIKey is CJINLWNKOZBXMF-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H17N2.ClH/c1-8(2,3)10-6-5-9(4)7-10;/h7H,5-6H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 1-tert-butyl-3-methyl-4,5-dihydroimidazol-3-ium chloride?
1-tert-butyl-3-methyl-4,5-dihydroimidazol-3-ium chloride has a molecular weight of 176.69 g/mol, XLogP of -2.22, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-methyl-4,5-dihydroimidazol-3-ium chloride is sourced from PubChem (CID 89287006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).