3-methyl-2-(2-methylpropyl)-1H-imidazol-3-ium chloride

C8H15ClN2 — CID 66847310

IUPAC3-methyl-2-(2-methylpropyl)-1H-imidazol-3-ium chloride
SMILESCC(C)Cc1[nH]cc[n+]1C.[Cl-]
InChIInChI=1S/C8H14N2.ClH/c1-7(2)6-8-9-4-5-10(8)3;/h4-5,7H,6H2,1-3H3;1H
InChIKeyFBCLIRJKYHUUIG-UHFFFAOYSA-N
MW174.67 g/mol
LogP-1.96
Rot. Bonds2

About 3-methyl-2-(2-methylpropyl)-1H-imidazol-3-ium chloride

3-methyl-2-(2-methylpropyl)-1H-imidazol-3-ium chloride (PubChem CID 66847310) has the molecular formula C8H15ClN2 and a molecular weight of 174.67 g/mol. Its IUPAC name is 3-methyl-2-(2-methylpropyl)-1H-imidazol-3-ium chloride.

Molecular Properties

Compound Name3-methyl-2-(2-methylpropyl)-1H-imidazol-3-ium chloride
PubChem CID66847310
Molecular FormulaC8H15ClN2
Molecular Weight174.67 g/mol
Exact Mass174.09
IUPAC Name3-methyl-2-(2-methylpropyl)-1H-imidazol-3-ium chloride
SMILESCC(C)Cc1[nH]cc[n+]1C.[Cl-]
InChIInChI=1S/C8H14N2.ClH/c1-7(2)6-8-9-4-5-10(8)3;/h4-5,7H,6H2,1-3H3;1H
InChIKeyFBCLIRJKYHUUIG-UHFFFAOYSA-N
XLogP-1.96
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.67
LogP ≤ 5-1.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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 3-methyl-2-(2-methylpropyl)-1H-imidazol-3-ium chloride?
The IUPAC name of 3-methyl-2-(2-methylpropyl)-1H-imidazol-3-ium chloride (CID 66847310) is 3-methyl-2-(2-methylpropyl)-1H-imidazol-3-ium chloride.
What is the SMILES notation for 3-methyl-2-(2-methylpropyl)-1H-imidazol-3-ium chloride?
The canonical SMILES for 3-methyl-2-(2-methylpropyl)-1H-imidazol-3-ium chloride is CC(C)Cc1[nH]cc[n+]1C.[Cl-].
What is the InChIKey of 3-methyl-2-(2-methylpropyl)-1H-imidazol-3-ium chloride?
The InChIKey is FBCLIRJKYHUUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2.ClH/c1-7(2)6-8-9-4-5-10(8)3;/h4-5,7H,6H2,1-3H3;1H.
What are the key properties of 3-methyl-2-(2-methylpropyl)-1H-imidazol-3-ium chloride?
3-methyl-2-(2-methylpropyl)-1H-imidazol-3-ium chloride has a molecular weight of 174.67 g/mol, XLogP of -1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(2-methylpropyl)-1H-imidazol-3-ium chloride is sourced from PubChem (CID 66847310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).