1-ethyl-3-methyl-2H-imidazol-1-ium-1,2-dicarboxamide

C8H15N4O2+ — CID 159557479

IUPAC1-ethyl-3-methyl-2H-imidazol-1-ium-1,2-dicarboxamide
SMILESCC[N+]1(C(N)=O)C=CN(C)C1C(N)=O
InChIInChI=1S/C8H14N4O2/c1-3-12(8(10)14)5-4-11(2)7(12)6(9)13/h4-5,7H,3H2,1-2H3,(H3-,9,10,13,14)/p+1
InChIKeyVJEWJYZLEOUSLB-UHFFFAOYSA-O
MW199.23 g/mol
LogP-0.87
Rot. Bonds2

About 1-ethyl-3-methyl-2H-imidazol-1-ium-1,2-dicarboxamide

1-ethyl-3-methyl-2H-imidazol-1-ium-1,2-dicarboxamide (PubChem CID 159557479) has the molecular formula C8H15N4O2+ and a molecular weight of 199.23 g/mol. Its IUPAC name is 1-ethyl-3-methyl-2H-imidazol-1-ium-1,2-dicarboxamide.

Molecular Properties

Compound Name1-ethyl-3-methyl-2H-imidazol-1-ium-1,2-dicarboxamide
PubChem CID159557479
Molecular FormulaC8H15N4O2+
Molecular Weight199.23 g/mol
Exact Mass199.12
IUPAC Name1-ethyl-3-methyl-2H-imidazol-1-ium-1,2-dicarboxamide
SMILESCC[N+]1(C(N)=O)C=CN(C)C1C(N)=O
InChIInChI=1S/C8H14N4O2/c1-3-12(8(10)14)5-4-11(2)7(12)6(9)13/h4-5,7H,3H2,1-2H3,(H3-,9,10,13,14)/p+1
InChIKeyVJEWJYZLEOUSLB-UHFFFAOYSA-O
XLogP-0.87
TPSA89.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.23
LogP ≤ 5-0.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 1-ethyl-3-methyl-2H-imidazol-1-ium-1,2-dicarboxamide?
The IUPAC name of 1-ethyl-3-methyl-2H-imidazol-1-ium-1,2-dicarboxamide (CID 159557479) is 1-ethyl-3-methyl-2H-imidazol-1-ium-1,2-dicarboxamide.
What is the SMILES notation for 1-ethyl-3-methyl-2H-imidazol-1-ium-1,2-dicarboxamide?
The canonical SMILES for 1-ethyl-3-methyl-2H-imidazol-1-ium-1,2-dicarboxamide is CC[N+]1(C(N)=O)C=CN(C)C1C(N)=O.
What is the InChIKey of 1-ethyl-3-methyl-2H-imidazol-1-ium-1,2-dicarboxamide?
The InChIKey is VJEWJYZLEOUSLB-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H14N4O2/c1-3-12(8(10)14)5-4-11(2)7(12)6(9)13/h4-5,7H,3H2,1-2H3,(H3-,9,10,13,14)/p+1.
What are the key properties of 1-ethyl-3-methyl-2H-imidazol-1-ium-1,2-dicarboxamide?
1-ethyl-3-methyl-2H-imidazol-1-ium-1,2-dicarboxamide has a molecular weight of 199.23 g/mol, XLogP of -0.87, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-methyl-2H-imidazol-1-ium-1,2-dicarboxamide is sourced from PubChem (CID 159557479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).