2-(2,3-dimethylimidazol-3-ium-1-yl)acetaldehyde

C7H11N2O+ — CID 87431121

IUPAC2-(2,3-dimethylimidazol-3-ium-1-yl)acetaldehyde
SMILESCc1n(CC=O)cc[n+]1C
InChIInChI=1S/C7H11N2O/c1-7-8(2)3-4-9(7)5-6-10/h3-4,6H,5H2,1-2H3/q+1
InChIKeyQZXKCXFQHUZULN-UHFFFAOYSA-N
MW139.18 g/mol
LogP-0.18
Rot. Bonds2

About 2-(2,3-dimethylimidazol-3-ium-1-yl)acetaldehyde

2-(2,3-dimethylimidazol-3-ium-1-yl)acetaldehyde (PubChem CID 87431121) has the molecular formula C7H11N2O+ and a molecular weight of 139.18 g/mol. Its IUPAC name is 2-(2,3-dimethylimidazol-3-ium-1-yl)acetaldehyde.

Molecular Properties

Compound Name2-(2,3-dimethylimidazol-3-ium-1-yl)acetaldehyde
PubChem CID87431121
Molecular FormulaC7H11N2O+
Molecular Weight139.18 g/mol
Exact Mass139.09
IUPAC Name2-(2,3-dimethylimidazol-3-ium-1-yl)acetaldehyde
SMILESCc1n(CC=O)cc[n+]1C
InChIInChI=1S/C7H11N2O/c1-7-8(2)3-4-9(7)5-6-10/h3-4,6H,5H2,1-2H3/q+1
InChIKeyQZXKCXFQHUZULN-UHFFFAOYSA-N
XLogP-0.18
TPSA25.88 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.18
LogP ≤ 5-0.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-but-2-enyl-2,3-dimethylimidazol-3-ium tetrafluoroborate
CID 134716206
1-ethyl-2,3-dimethylimidazol-3-ium;hexafluoroantimony(1-)
CID 160599976
1,2-dimethyl-3-[(2,3,4,5,6-pentafluorophenyl)methyl]imidazol-1-ium;tetrakis(oxygen(2-));rhenium
CID 139166159
1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2,3-dimethylimidazol-3-ium-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,3-dimethylimidazol-3-ium
CID 100942517
1-(2-methoxyethyl)-2,3-dimethylimidazol-3-ium
CID 59602015
bis(1-butyl-2,3-dimethylimidazol-3-ium) dichloride
CID 141338372
iodanium 1-butyl-2,3-dimethylimidazol-3-ium
CID 172822864
1,2-dimethyl-3-[(4-methylphenyl)methyl]imidazol-1-ium
CID 122513788
2-(2,3-dimethylimidazol-3-ium-1-yl)ethanol;hydrogen sulfate
CID 141483364
2-(2,3-dimethylimidazol-3-ium-1-yl)-1-(4-methylphenyl)ethanone
CID 26723132
2-(2,3-dimethylimidazol-3-ium-1-yl)-N,N-diethylethanamine
CID 88593844
1-dodecyl-2,3-dimethylimidazol-3-ium bromide
CID 87228975

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethylimidazol-3-ium-1-yl)acetaldehyde?
The IUPAC name of 2-(2,3-dimethylimidazol-3-ium-1-yl)acetaldehyde (CID 87431121) is 2-(2,3-dimethylimidazol-3-ium-1-yl)acetaldehyde.
What is the SMILES notation for 2-(2,3-dimethylimidazol-3-ium-1-yl)acetaldehyde?
The canonical SMILES for 2-(2,3-dimethylimidazol-3-ium-1-yl)acetaldehyde is Cc1n(CC=O)cc[n+]1C.
What is the InChIKey of 2-(2,3-dimethylimidazol-3-ium-1-yl)acetaldehyde?
The InChIKey is QZXKCXFQHUZULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N2O/c1-7-8(2)3-4-9(7)5-6-10/h3-4,6H,5H2,1-2H3/q+1.
What are the key properties of 2-(2,3-dimethylimidazol-3-ium-1-yl)acetaldehyde?
2-(2,3-dimethylimidazol-3-ium-1-yl)acetaldehyde has a molecular weight of 139.18 g/mol, XLogP of -0.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethylimidazol-3-ium-1-yl)acetaldehyde is sourced from PubChem (CID 87431121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).