2,2,2-tris(1-methylimidazol-2-yl)acetaldehyde

C14H16N6O — CID 71676654

IUPAC2,2,2-tris(1-methylimidazol-2-yl)acetaldehyde
SMILESCn1ccnc1C(C=O)(c1nccn1C)c1nccn1C
InChIInChI=1S/C14H16N6O/c1-18-7-4-15-11(18)14(10-21,12-16-5-8-19(12)2)13-17-6-9-20(13)3/h4-10H,1-3H3
InChIKeyHHDMOZGXNGJMOP-UHFFFAOYSA-N
MW284.32 g/mol
LogP0.42
Rot. Bonds4

About 2,2,2-tris(1-methylimidazol-2-yl)acetaldehyde

2,2,2-tris(1-methylimidazol-2-yl)acetaldehyde (PubChem CID 71676654) has the molecular formula C14H16N6O and a molecular weight of 284.32 g/mol. Its IUPAC name is 2,2,2-tris(1-methylimidazol-2-yl)acetaldehyde.

Molecular Properties

Compound Name2,2,2-tris(1-methylimidazol-2-yl)acetaldehyde
PubChem CID71676654
Molecular FormulaC14H16N6O
Molecular Weight284.32 g/mol
Exact Mass284.14
IUPAC Name2,2,2-tris(1-methylimidazol-2-yl)acetaldehyde
SMILESCn1ccnc1C(C=O)(c1nccn1C)c1nccn1C
InChIInChI=1S/C14H16N6O/c1-18-7-4-15-11(18)14(10-21,12-16-5-8-19(12)2)13-17-6-9-20(13)3/h4-10H,1-3H3
InChIKeyHHDMOZGXNGJMOP-UHFFFAOYSA-N
XLogP0.42
TPSA70.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2,2,2-tris(1-methylimidazol-2-yl)acetaldehyde 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

Tris(n-methylimidazol-2-yl)hydroxymethane
CID 360178
1-[2-(5-ethyl-1,2,4-oxadiazol-3-yl)ethyl]-1'-methyl-1H,1'H-2,2'-biimidazole
CID 70715812
1H-Imidazole, 2,2',2''-(methoxymethylidyne)tris[1-methyl-
CID 11423232
1-[3-(1H-imidazol-1-yl)propyl]-1'-methyl-1H,1'H-2,2'-biimidazole
CID 56748562
2-[Bis[1-(ethoxymethyl)imidazol-2-yl]methyl]-1-(ethoxymethyl)imidazole
CID 13047418
1-Methyl-3-[2-methyl-3-(3-methylimidazol-3-ium-1-yl)-2-[(3-methylimidazol-3-ium-1-yl)methyl]propyl]imidazol-1-ium
CID 57776039
3-[3-[3-[3-[3-(2,3-Dimethylimidazol-3-ium-1-yl)propyl]-2-methylimidazol-3-ium-1-yl]propyl]-2-methylimidazol-3-ium-1-yl]propan-1-ol
CID 59281040
1,2-Dimethyl-3-[3-[2-methyl-3-[3-(2-methylimidazol-1-yl)propyl]imidazol-1-ium-1-yl]propyl]imidazol-1-ium
CID 59281046
2,2,2-Tri(imidazol-1-yl)acetaldehyde
CID 88205085
3-Methyl-2-[1-[2-(1-methylimidazol-2-yl)ethyl]imidazol-2-yl]butanal
CID 117912925
2-(1-methylimidazol-2-yl)-N,N-bis[2-(1-methylimidazol-2-yl)ethyl]ethanamine
CID 140748021
Ethane;3-imidazol-1-yl-1-[3-(3-imidazol-1-ylpropanoyl)-5-methyl-1,3,5-triazinan-1-yl]propan-1-one;3-imidazol-1-ylpropanal;methane
CID 144840594

Frequently Asked Questions

What is the IUPAC name of 2,2,2-tris(1-methylimidazol-2-yl)acetaldehyde?
The IUPAC name of 2,2,2-tris(1-methylimidazol-2-yl)acetaldehyde (CID 71676654) is 2,2,2-tris(1-methylimidazol-2-yl)acetaldehyde.
What is the SMILES notation for 2,2,2-tris(1-methylimidazol-2-yl)acetaldehyde?
The canonical SMILES for 2,2,2-tris(1-methylimidazol-2-yl)acetaldehyde is Cn1ccnc1C(C=O)(c1nccn1C)c1nccn1C.
What is the InChIKey of 2,2,2-tris(1-methylimidazol-2-yl)acetaldehyde?
The InChIKey is HHDMOZGXNGJMOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N6O/c1-18-7-4-15-11(18)14(10-21,12-16-5-8-19(12)2)13-17-6-9-20(13)3/h4-10H,1-3H3.
What are the key properties of 2,2,2-tris(1-methylimidazol-2-yl)acetaldehyde?
2,2,2-tris(1-methylimidazol-2-yl)acetaldehyde has a molecular weight of 284.32 g/mol, XLogP of 0.42, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-tris(1-methylimidazol-2-yl)acetaldehyde is sourced from PubChem (CID 71676654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).