3,3-dimethylimidazol-3-ium-4-carboxamide

C6H10N3O+ — CID 87517663

IUPAC3,3-dimethylimidazol-3-ium-4-carboxamide
SMILESC[N+]1(C)C=NC=C1C(N)=O
InChIInChI=1S/C6H9N3O/c1-9(2)4-8-3-5(9)6(7)10/h3-4H,1-2H3,(H-,7,10)/p+1
InChIKeyMCUWWMDMUNDVLL-UHFFFAOYSA-O
MW140.17 g/mol
LogP-0.57
Rot. Bonds1

About 3,3-dimethylimidazol-3-ium-4-carboxamide

3,3-dimethylimidazol-3-ium-4-carboxamide (PubChem CID 87517663) has the molecular formula C6H10N3O+ and a molecular weight of 140.17 g/mol. Its IUPAC name is 3,3-dimethylimidazol-3-ium-4-carboxamide.

Molecular Properties

Compound Name3,3-dimethylimidazol-3-ium-4-carboxamide
PubChem CID87517663
Molecular FormulaC6H10N3O+
Molecular Weight140.17 g/mol
Exact Mass140.08
IUPAC Name3,3-dimethylimidazol-3-ium-4-carboxamide
SMILESC[N+]1(C)C=NC=C1C(N)=O
InChIInChI=1S/C6H9N3O/c1-9(2)4-8-3-5(9)6(7)10/h3-4H,1-2H3,(H-,7,10)/p+1
InChIKeyMCUWWMDMUNDVLL-UHFFFAOYSA-O
XLogP-0.57
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.17
LogP ≤ 5-0.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylimidazol-3-ium-4-carboxamide?
The IUPAC name of 3,3-dimethylimidazol-3-ium-4-carboxamide (CID 87517663) is 3,3-dimethylimidazol-3-ium-4-carboxamide.
What is the SMILES notation for 3,3-dimethylimidazol-3-ium-4-carboxamide?
The canonical SMILES for 3,3-dimethylimidazol-3-ium-4-carboxamide is C[N+]1(C)C=NC=C1C(N)=O.
What is the InChIKey of 3,3-dimethylimidazol-3-ium-4-carboxamide?
The InChIKey is MCUWWMDMUNDVLL-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H9N3O/c1-9(2)4-8-3-5(9)6(7)10/h3-4H,1-2H3,(H-,7,10)/p+1.
What are the key properties of 3,3-dimethylimidazol-3-ium-4-carboxamide?
3,3-dimethylimidazol-3-ium-4-carboxamide has a molecular weight of 140.17 g/mol, XLogP of -0.57, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylimidazol-3-ium-4-carboxamide is sourced from PubChem (CID 87517663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).