1-butyl-2,4,5-trideuterio-3-methylimidazol-3-ium

C8H15N2+ — CID 11564856

IUPAC1-butyl-2,4,5-trideuterio-3-methylimidazol-3-ium
SMILES[2H]c1c([2H])[n+](C)c([2H])n1CCCC
InChIInChI=1S/C8H15N2/c1-3-4-5-10-7-6-9(2)8-10/h6-8H,3-5H2,1-2H3/q+1/i6D,7D,8D
InChIKeyIQQRAVYLUAZUGX-AYBVGXBASA-N
MW142.24 g/mol
LogP1.11
Rot. Bonds3

About 1-butyl-2,4,5-trideuterio-3-methylimidazol-3-ium

1-butyl-2,4,5-trideuterio-3-methylimidazol-3-ium (PubChem CID 11564856) has the molecular formula C8H15N2+ and a molecular weight of 142.24 g/mol. Its IUPAC name is 1-butyl-2,4,5-trideuterio-3-methylimidazol-3-ium.

Molecular Properties

Compound Name1-butyl-2,4,5-trideuterio-3-methylimidazol-3-ium
PubChem CID11564856
Molecular FormulaC8H15N2+
Molecular Weight142.24 g/mol
Exact Mass142.14
IUPAC Name1-butyl-2,4,5-trideuterio-3-methylimidazol-3-ium
SMILES[2H]c1c([2H])[n+](C)c([2H])n1CCCC
InChIInChI=1S/C8H15N2/c1-3-4-5-10-7-6-9(2)8-10/h6-8H,3-5H2,1-2H3/q+1/i6D,7D,8D
InChIKeyIQQRAVYLUAZUGX-AYBVGXBASA-N
XLogP1.11
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
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'}

Analyze 1-butyl-2,4,5-trideuterio-3-methylimidazol-3-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-butyl-3-methylimidazol-3-ium;tetrahydrate
CID 175081123
1-butyl-3-methylimidazol-3-ium;chloroplatinum
CID 175008486
1-butyl-3-methylimidazol-3-ium;molecular bromine;bromide
CID 11245926
1-butyl-3-methylimidazolium hexachlorophosphate
CID 139239305
1-methyl-3-pentylimidazol-1-ium iodide
CID 11403236
1-butyl-3-methylimidazol-3-ium;dihydrogen phosphite
CID 87096076
1-butyl-3-methylimidazol-3-ium;ethanol;hexafluorophosphate
CID 175105794
1-butyl-3-methylimidazol-3-ium;dioxo-λ5-phosphane;molybdenum;bromide
CID 174105718
1-methyl-3-(4,4,4-trideuteriobutyl)imidazol-1-ium
CID 54589982
1-heptyl-3-methylimidazol-3-ium chloride
CID 87431779
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-butyl-2,4,5-trideuterio-3-methylimidazol-3-ium?
The IUPAC name of 1-butyl-2,4,5-trideuterio-3-methylimidazol-3-ium (CID 11564856) is 1-butyl-2,4,5-trideuterio-3-methylimidazol-3-ium.
What is the SMILES notation for 1-butyl-2,4,5-trideuterio-3-methylimidazol-3-ium?
The canonical SMILES for 1-butyl-2,4,5-trideuterio-3-methylimidazol-3-ium is [2H]c1c([2H])[n+](C)c([2H])n1CCCC.
What is the InChIKey of 1-butyl-2,4,5-trideuterio-3-methylimidazol-3-ium?
The InChIKey is IQQRAVYLUAZUGX-AYBVGXBASA-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/i6D,7D,8D.
What are the key properties of 1-butyl-2,4,5-trideuterio-3-methylimidazol-3-ium?
1-butyl-2,4,5-trideuterio-3-methylimidazol-3-ium has a molecular weight of 142.24 g/mol, XLogP of 1.11, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2,4,5-trideuterio-3-methylimidazol-3-ium is sourced from PubChem (CID 11564856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).