2-(dimethylamino)-1,3-dimethylimidazol-1-ium-4-carbaldehyde

C8H14N3O+ — CID 87448689

IUPAC2-(dimethylamino)-1,3-dimethylimidazol-1-ium-4-carbaldehyde
SMILESCN(C)c1n(C)c(C=O)c[n+]1C
InChIInChI=1S/C8H14N3O/c1-9(2)8-10(3)5-7(6-12)11(8)4/h5-6H,1-4H3/q+1
InChIKeyIJPDMSDWMDIHMI-UHFFFAOYSA-N
MW168.22 g/mol
LogP-0.27
Rot. Bonds2

About 2-(dimethylamino)-1,3-dimethylimidazol-1-ium-4-carbaldehyde

2-(dimethylamino)-1,3-dimethylimidazol-1-ium-4-carbaldehyde (PubChem CID 87448689) has the molecular formula C8H14N3O+ and a molecular weight of 168.22 g/mol. Its IUPAC name is 2-(dimethylamino)-1,3-dimethylimidazol-1-ium-4-carbaldehyde.

Molecular Properties

Compound Name2-(dimethylamino)-1,3-dimethylimidazol-1-ium-4-carbaldehyde
PubChem CID87448689
Molecular FormulaC8H14N3O+
Molecular Weight168.22 g/mol
Exact Mass168.11
IUPAC Name2-(dimethylamino)-1,3-dimethylimidazol-1-ium-4-carbaldehyde
SMILESCN(C)c1n(C)c(C=O)c[n+]1C
InChIInChI=1S/C8H14N3O/c1-9(2)8-10(3)5-7(6-12)11(8)4/h5-6H,1-4H3/q+1
InChIKeyIJPDMSDWMDIHMI-UHFFFAOYSA-N
XLogP-0.27
TPSA29.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.22
LogP ≤ 5-0.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-1,3-dimethylimidazol-1-ium-4-carbaldehyde?
The IUPAC name of 2-(dimethylamino)-1,3-dimethylimidazol-1-ium-4-carbaldehyde (CID 87448689) is 2-(dimethylamino)-1,3-dimethylimidazol-1-ium-4-carbaldehyde.
What is the SMILES notation for 2-(dimethylamino)-1,3-dimethylimidazol-1-ium-4-carbaldehyde?
The canonical SMILES for 2-(dimethylamino)-1,3-dimethylimidazol-1-ium-4-carbaldehyde is CN(C)c1n(C)c(C=O)c[n+]1C.
What is the InChIKey of 2-(dimethylamino)-1,3-dimethylimidazol-1-ium-4-carbaldehyde?
The InChIKey is IJPDMSDWMDIHMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N3O/c1-9(2)8-10(3)5-7(6-12)11(8)4/h5-6H,1-4H3/q+1.
What are the key properties of 2-(dimethylamino)-1,3-dimethylimidazol-1-ium-4-carbaldehyde?
2-(dimethylamino)-1,3-dimethylimidazol-1-ium-4-carbaldehyde has a molecular weight of 168.22 g/mol, XLogP of -0.27, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-1,3-dimethylimidazol-1-ium-4-carbaldehyde is sourced from PubChem (CID 87448689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).