2-butyl-1,1-dimethyl-4,5-dihydroimidazol-1-ium

C9H19N2+ — CID 69075665

IUPAC2-butyl-1,1-dimethyl-4,5-dihydroimidazol-1-ium
SMILESCCCCC1=NCC[N+]1(C)C
InChIInChI=1S/C9H19N2/c1-4-5-6-9-10-7-8-11(9,2)3/h4-8H2,1-3H3/q+1
InChIKeyPKPCBQVFOUXYLS-UHFFFAOYSA-N
MW155.26 g/mol
LogP1.67
Rot. Bonds3

About 2-butyl-1,1-dimethyl-4,5-dihydroimidazol-1-ium

2-butyl-1,1-dimethyl-4,5-dihydroimidazol-1-ium (PubChem CID 69075665) has the molecular formula C9H19N2+ and a molecular weight of 155.26 g/mol. Its IUPAC name is 2-butyl-1,1-dimethyl-4,5-dihydroimidazol-1-ium.

Molecular Properties

Compound Name2-butyl-1,1-dimethyl-4,5-dihydroimidazol-1-ium
PubChem CID69075665
Molecular FormulaC9H19N2+
Molecular Weight155.26 g/mol
Exact Mass155.15
IUPAC Name2-butyl-1,1-dimethyl-4,5-dihydroimidazol-1-ium
SMILESCCCCC1=NCC[N+]1(C)C
InChIInChI=1S/C9H19N2/c1-4-5-6-9-10-7-8-11(9,2)3/h4-8H2,1-3H3/q+1
InChIKeyPKPCBQVFOUXYLS-UHFFFAOYSA-N
XLogP1.67
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.26
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-(2-dodecyl-1-methyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol
CID 20717134
2-(1-methyl-2-undecyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol
CID 19866351
sodium 1-ethyl-1-oxido-2-undecyl-4,5-dihydroimidazol-1-ium
CID 172755056
6-butyl-2,10-dioxa-7-aza-5-azoniaspiro[4.6]undec-6-ene
CID 54045536
2-(1-ethyl-2-pentadecyl-4,5-dihydroimidazol-1-ium-1-yl)ethanamine
CID 90169372
1-(1-methyl-2-octadec-9-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol
CID 162083258
1-(2-ethoxyethyl)-1-oxido-2-pentadecyl-4,5-dihydroimidazol-1-ium
CID 54452568
sodium 2-[1-[2-(carboxylatomethoxy)ethyl]-2-undecyl-4,5-dihydroimidazol-1-ium-1-yl]acetate
CID 165363739
N-[1-(2-henicosyl-1-methyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]docosanamide
CID 129206547
2-(2-hexadecyl-1-propyl-4,5-dihydroimidazol-1-ium-1-yl)acetate
CID 172744862
1-(2-hydroxyethyl)-2-octyl-4,5-dihydroimidazol-1-ium-1-carboxylate
CID 140922666
3-(1-oxido-2-tetradecyl-4,5-dihydroimidazol-1-ium-1-yl)propanoic acid
CID 172742625

Frequently Asked Questions

What is the IUPAC name of 2-butyl-1,1-dimethyl-4,5-dihydroimidazol-1-ium?
The IUPAC name of 2-butyl-1,1-dimethyl-4,5-dihydroimidazol-1-ium (CID 69075665) is 2-butyl-1,1-dimethyl-4,5-dihydroimidazol-1-ium.
What is the SMILES notation for 2-butyl-1,1-dimethyl-4,5-dihydroimidazol-1-ium?
The canonical SMILES for 2-butyl-1,1-dimethyl-4,5-dihydroimidazol-1-ium is CCCCC1=NCC[N+]1(C)C.
What is the InChIKey of 2-butyl-1,1-dimethyl-4,5-dihydroimidazol-1-ium?
The InChIKey is PKPCBQVFOUXYLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N2/c1-4-5-6-9-10-7-8-11(9,2)3/h4-8H2,1-3H3/q+1.
What are the key properties of 2-butyl-1,1-dimethyl-4,5-dihydroimidazol-1-ium?
2-butyl-1,1-dimethyl-4,5-dihydroimidazol-1-ium has a molecular weight of 155.26 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1,1-dimethyl-4,5-dihydroimidazol-1-ium is sourced from PubChem (CID 69075665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).