1,3-diethyl-2H-imidazole;ethyl hydrogen sulfate

C9H20N2O4S — CID 175335844

IUPAC1,3-diethyl-2H-imidazole;ethyl hydrogen sulfate
SMILESCCN1C=CN(CC)C1.CCOS(=O)(=O)O
InChIInChI=1S/C7H14N2.C2H6O4S/c1-3-8-5-6-9(4-2)7-8;1-2-6-7(3,4)5/h5-6H,3-4,7H2,1-2H3;2H2,1H3,(H,3,4,5)
InChIKeyQOBWXNXJGJCSIQ-UHFFFAOYSA-N
MW252.34 g/mol
LogP0.90
Rot. Bonds4

About 1,3-diethyl-2H-imidazole;ethyl hydrogen sulfate

1,3-diethyl-2H-imidazole;ethyl hydrogen sulfate (PubChem CID 175335844) has the molecular formula C9H20N2O4S and a molecular weight of 252.34 g/mol. Its IUPAC name is 1,3-diethyl-2H-imidazole;ethyl hydrogen sulfate.

Molecular Properties

Compound Name1,3-diethyl-2H-imidazole;ethyl hydrogen sulfate
PubChem CID175335844
Molecular FormulaC9H20N2O4S
Molecular Weight252.34 g/mol
Exact Mass252.11
IUPAC Name1,3-diethyl-2H-imidazole;ethyl hydrogen sulfate
SMILESCCN1C=CN(CC)C1.CCOS(=O)(=O)O
InChIInChI=1S/C7H14N2.C2H6O4S/c1-3-8-5-6-9(4-2)7-8;1-2-6-7(3,4)5/h5-6H,3-4,7H2,1-2H3;2H2,1H3,(H,3,4,5)
InChIKeyQOBWXNXJGJCSIQ-UHFFFAOYSA-N
XLogP0.90
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 50.90
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 1,3-diethyl-2H-imidazole;ethyl hydrogen sulfate?
The IUPAC name of 1,3-diethyl-2H-imidazole;ethyl hydrogen sulfate (CID 175335844) is 1,3-diethyl-2H-imidazole;ethyl hydrogen sulfate.
What is the SMILES notation for 1,3-diethyl-2H-imidazole;ethyl hydrogen sulfate?
The canonical SMILES for 1,3-diethyl-2H-imidazole;ethyl hydrogen sulfate is CCN1C=CN(CC)C1.CCOS(=O)(=O)O.
What is the InChIKey of 1,3-diethyl-2H-imidazole;ethyl hydrogen sulfate?
The InChIKey is QOBWXNXJGJCSIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2.C2H6O4S/c1-3-8-5-6-9(4-2)7-8;1-2-6-7(3,4)5/h5-6H,3-4,7H2,1-2H3;2H2,1H3,(H,3,4,5).
What are the key properties of 1,3-diethyl-2H-imidazole;ethyl hydrogen sulfate?
1,3-diethyl-2H-imidazole;ethyl hydrogen sulfate has a molecular weight of 252.34 g/mol, XLogP of 0.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-2H-imidazole;ethyl hydrogen sulfate is sourced from PubChem (CID 175335844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).