1-methyl-3-(4,4,4-trideuteriobutyl)imidazol-1-ium

C8H15N2+ — CID 54589982

IUPAC1-methyl-3-(4,4,4-trideuteriobutyl)imidazol-1-ium
SMILES[2H]C([2H])([2H])CCCn1cc[n+](C)c1
InChIInChI=1S/C8H15N2/c1-3-4-5-10-7-6-9(2)8-10/h6-8H,3-5H2,1-2H3/q+1/i1D3
InChIKeyIQQRAVYLUAZUGX-FIBGUPNXSA-N
MW142.24 g/mol
LogP1.11
Rot. Bonds4

About 1-methyl-3-(4,4,4-trideuteriobutyl)imidazol-1-ium

1-methyl-3-(4,4,4-trideuteriobutyl)imidazol-1-ium (PubChem CID 54589982) has the molecular formula C8H15N2+ and a molecular weight of 142.24 g/mol. Its IUPAC name is 1-methyl-3-(4,4,4-trideuteriobutyl)imidazol-1-ium.

Molecular Properties

Compound Name1-methyl-3-(4,4,4-trideuteriobutyl)imidazol-1-ium
PubChem CID54589982
Molecular FormulaC8H15N2+
Molecular Weight142.24 g/mol
Exact Mass142.14
IUPAC Name1-methyl-3-(4,4,4-trideuteriobutyl)imidazol-1-ium
SMILES[2H]C([2H])([2H])CCCn1cc[n+](C)c1
InChIInChI=1S/C8H15N2/c1-3-4-5-10-7-6-9(2)8-10/h6-8H,3-5H2,1-2H3/q+1/i1D3
InChIKeyIQQRAVYLUAZUGX-FIBGUPNXSA-N
XLogP1.11
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.24
LogP ≤ 51.11
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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Related Compounds

1-butyl-3-methylimidazol-3-ium;tetrahydrate
CID 175081123
1-butyl-3-methylimidazolium hexachlorophosphate
CID 139239305
1-butyl-3-methylimidazol-3-ium;chloroplatinum
CID 175008486
1-butyl-3-methylimidazol-3-ium;molecular bromine;bromide
CID 11245926
1-methyl-3-[10-(3-methylimidazol-3-ium-1-yl)decyl]imidazol-1-ium diiodide
CID 46185650
1-methyl-3-[8-(3-methylimidazol-3-ium-1-yl)octyl]imidazol-1-ium;hydrobromide
CID 135325512
1-methyl-3-[15-(3-methylimidazol-3-ium-1-yl)pentadecyl]imidazol-1-ium dichloride
CID 71525194
1-methyl-3-pentylimidazol-1-ium iodide
CID 11403236
1-heptyl-3-methylimidazol-3-ium chloride
CID 87431779
1-dotetracontyl-3-methylimidazol-3-ium chloride
CID 141281431
1-icosyl-3-methylimidazol-3-ium bromide
CID 141143655
1-methyl-3-nonadecylimidazol-1-ium chloride
CID 10452646

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(4,4,4-trideuteriobutyl)imidazol-1-ium?
The IUPAC name of 1-methyl-3-(4,4,4-trideuteriobutyl)imidazol-1-ium (CID 54589982) is 1-methyl-3-(4,4,4-trideuteriobutyl)imidazol-1-ium.
What is the SMILES notation for 1-methyl-3-(4,4,4-trideuteriobutyl)imidazol-1-ium?
The canonical SMILES for 1-methyl-3-(4,4,4-trideuteriobutyl)imidazol-1-ium is [2H]C([2H])([2H])CCCn1cc[n+](C)c1.
What is the InChIKey of 1-methyl-3-(4,4,4-trideuteriobutyl)imidazol-1-ium?
The InChIKey is IQQRAVYLUAZUGX-FIBGUPNXSA-N. The full InChI is InChI=1S/C8H15N2/c1-3-4-5-10-7-6-9(2)8-10/h6-8H,3-5H2,1-2H3/q+1/i1D3.
What are the key properties of 1-methyl-3-(4,4,4-trideuteriobutyl)imidazol-1-ium?
1-methyl-3-(4,4,4-trideuteriobutyl)imidazol-1-ium has a molecular weight of 142.24 g/mol, XLogP of 1.11, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(4,4,4-trideuteriobutyl)imidazol-1-ium is sourced from PubChem (CID 54589982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).