1-butyl-3-methyl-1,2-dihydroimidazol-1-ium chloride

C8H17ClN2 — CID 66823030

IUPAC1-butyl-3-methyl-1,2-dihydroimidazol-1-ium chloride
SMILESCCCC[NH+]1C=CN(C)C1.[Cl-]
InChIInChI=1S/C8H16N2.ClH/c1-3-4-5-10-7-6-9(2)8-10;/h6-7H,3-5,8H2,1-2H3;1H
InChIKeyIAZSXUOKBPGUMV-UHFFFAOYSA-N
MW176.69 g/mol
LogP-2.95
Rot. Bonds3

About 1-butyl-3-methyl-1,2-dihydroimidazol-1-ium chloride

1-butyl-3-methyl-1,2-dihydroimidazol-1-ium chloride (PubChem CID 66823030) has the molecular formula C8H17ClN2 and a molecular weight of 176.69 g/mol. Its IUPAC name is 1-butyl-3-methyl-1,2-dihydroimidazol-1-ium chloride.

Molecular Properties

Compound Name1-butyl-3-methyl-1,2-dihydroimidazol-1-ium chloride
PubChem CID66823030
Molecular FormulaC8H17ClN2
Molecular Weight176.69 g/mol
Exact Mass176.11
IUPAC Name1-butyl-3-methyl-1,2-dihydroimidazol-1-ium chloride
SMILESCCCC[NH+]1C=CN(C)C1.[Cl-]
InChIInChI=1S/C8H16N2.ClH/c1-3-4-5-10-7-6-9(2)8-10;/h6-7H,3-5,8H2,1-2H3;1H
InChIKeyIAZSXUOKBPGUMV-UHFFFAOYSA-N
XLogP-2.95
TPSA7.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.69
LogP ≤ 5-2.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-methyl-1,2-dihydroimidazol-1-ium chloride?
The IUPAC name of 1-butyl-3-methyl-1,2-dihydroimidazol-1-ium chloride (CID 66823030) is 1-butyl-3-methyl-1,2-dihydroimidazol-1-ium chloride.
What is the SMILES notation for 1-butyl-3-methyl-1,2-dihydroimidazol-1-ium chloride?
The canonical SMILES for 1-butyl-3-methyl-1,2-dihydroimidazol-1-ium chloride is CCCC[NH+]1C=CN(C)C1.[Cl-].
What is the InChIKey of 1-butyl-3-methyl-1,2-dihydroimidazol-1-ium chloride?
The InChIKey is IAZSXUOKBPGUMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2.ClH/c1-3-4-5-10-7-6-9(2)8-10;/h6-7H,3-5,8H2,1-2H3;1H.
What are the key properties of 1-butyl-3-methyl-1,2-dihydroimidazol-1-ium chloride?
1-butyl-3-methyl-1,2-dihydroimidazol-1-ium chloride has a molecular weight of 176.69 g/mol, XLogP of -2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-methyl-1,2-dihydroimidazol-1-ium chloride is sourced from PubChem (CID 66823030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).