N-ethyl-N,3-dimethyl-2H-imidazole-1-carboxamide;methyl hydrogen sulfate

C9H19N3O5S — CID 173032673

IUPACN-ethyl-N,3-dimethyl-2H-imidazole-1-carboxamide;methyl hydrogen sulfate
SMILESCCN(C)C(=O)N1C=CN(C)C1.COS(=O)(=O)O
InChIInChI=1S/C8H15N3O.CH4O4S/c1-4-10(3)8(12)11-6-5-9(2)7-11;1-5-6(2,3)4/h5-6H,4,7H2,1-3H3;1H3,(H,2,3,4)
InChIKeyDRSAEUAMUHNHMD-UHFFFAOYSA-N
MW281.33 g/mol
LogP0.17
Rot. Bonds2

About N-ethyl-N,3-dimethyl-2H-imidazole-1-carboxamide;methyl hydrogen sulfate

N-ethyl-N,3-dimethyl-2H-imidazole-1-carboxamide;methyl hydrogen sulfate (PubChem CID 173032673) has the molecular formula C9H19N3O5S and a molecular weight of 281.33 g/mol. Its IUPAC name is N-ethyl-N,3-dimethyl-2H-imidazole-1-carboxamide;methyl hydrogen sulfate.

Molecular Properties

Compound NameN-ethyl-N,3-dimethyl-2H-imidazole-1-carboxamide;methyl hydrogen sulfate
PubChem CID173032673
Molecular FormulaC9H19N3O5S
Molecular Weight281.33 g/mol
Exact Mass281.10
IUPAC NameN-ethyl-N,3-dimethyl-2H-imidazole-1-carboxamide;methyl hydrogen sulfate
SMILESCCN(C)C(=O)N1C=CN(C)C1.COS(=O)(=O)O
InChIInChI=1S/C8H15N3O.CH4O4S/c1-4-10(3)8(12)11-6-5-9(2)7-11;1-5-6(2,3)4/h5-6H,4,7H2,1-3H3;1H3,(H,2,3,4)
InChIKeyDRSAEUAMUHNHMD-UHFFFAOYSA-N
XLogP0.17
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N,3-dimethyl-2H-imidazole-1-carboxamide;methyl hydrogen sulfate?
The IUPAC name of N-ethyl-N,3-dimethyl-2H-imidazole-1-carboxamide;methyl hydrogen sulfate (CID 173032673) is N-ethyl-N,3-dimethyl-2H-imidazole-1-carboxamide;methyl hydrogen sulfate.
What is the SMILES notation for N-ethyl-N,3-dimethyl-2H-imidazole-1-carboxamide;methyl hydrogen sulfate?
The canonical SMILES for N-ethyl-N,3-dimethyl-2H-imidazole-1-carboxamide;methyl hydrogen sulfate is CCN(C)C(=O)N1C=CN(C)C1.COS(=O)(=O)O.
What is the InChIKey of N-ethyl-N,3-dimethyl-2H-imidazole-1-carboxamide;methyl hydrogen sulfate?
The InChIKey is DRSAEUAMUHNHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3O.CH4O4S/c1-4-10(3)8(12)11-6-5-9(2)7-11;1-5-6(2,3)4/h5-6H,4,7H2,1-3H3;1H3,(H,2,3,4).
What are the key properties of N-ethyl-N,3-dimethyl-2H-imidazole-1-carboxamide;methyl hydrogen sulfate?
N-ethyl-N,3-dimethyl-2H-imidazole-1-carboxamide;methyl hydrogen sulfate has a molecular weight of 281.33 g/mol, XLogP of 0.17, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N,3-dimethyl-2H-imidazole-1-carboxamide;methyl hydrogen sulfate is sourced from PubChem (CID 173032673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).