(1-butyl-3-methyl-2H-imidazol-2-yl) hydrogen sulfate

C8H16N2O4S — CID 154000237

IUPAC(1-butyl-3-methyl-2H-imidazol-2-yl) hydrogen sulfate
SMILESCCCCN1C=CN(C)C1OS(=O)(=O)O
InChIInChI=1S/C8H16N2O4S/c1-3-4-5-10-7-6-9(2)8(10)14-15(11,12)13/h6-8H,3-5H2,1-2H3,(H,11,12,13)
InChIKeySKZPKSKBVFEAMN-UHFFFAOYSA-N
MW236.29 g/mol
LogP0.61
Rot. Bonds5

About (1-butyl-3-methyl-2H-imidazol-2-yl) hydrogen sulfate

(1-butyl-3-methyl-2H-imidazol-2-yl) hydrogen sulfate (PubChem CID 154000237) has the molecular formula C8H16N2O4S and a molecular weight of 236.29 g/mol. Its IUPAC name is (1-butyl-3-methyl-2H-imidazol-2-yl) hydrogen sulfate.

Molecular Properties

Compound Name(1-butyl-3-methyl-2H-imidazol-2-yl) hydrogen sulfate
PubChem CID154000237
Molecular FormulaC8H16N2O4S
Molecular Weight236.29 g/mol
Exact Mass236.08
IUPAC Name(1-butyl-3-methyl-2H-imidazol-2-yl) hydrogen sulfate
SMILESCCCCN1C=CN(C)C1OS(=O)(=O)O
InChIInChI=1S/C8H16N2O4S/c1-3-4-5-10-7-6-9(2)8(10)14-15(11,12)13/h6-8H,3-5H2,1-2H3,(H,11,12,13)
InChIKeySKZPKSKBVFEAMN-UHFFFAOYSA-N
XLogP0.61
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 50.61
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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Related Compounds

(1-hexyl-3-methyl-2H-imidazol-2-yl) ethanesulfonate
CID 87367195
(1-butyl-3-methyl-2H-imidazol-2-yl) 2-ethoxyethanesulfonate
CID 87178062
(1-butyl-3-methyl-2H-imidazol-2-yl) 1,1,2,2-tetrafluoroethanesulfonate
CID 87095946
1-decyl-2,3-dimethyl-2H-imidazole;methanesulfonic acid
CID 175868504
(1-methyl-3-octyl-2H-imidazol-2-yl) 2-hydroxypropanoate
CID 66995266
1,2-dihexyl-3-methyl-2H-imidazole;sulfuric acid
CID 174520441
diethyl (1-methyl-3-pentyl-2H-imidazol-2-yl) phosphate
CID 71269102
(1-butyl-3-ethyl-2H-imidazol-2-yl)oxy-ethyl-dihydroxyphosphanium
CID 66723395
1-dodecyl-2,3-dimethyl-2H-imidazole
CID 68900702
1,2-dimethyl-3-undecyl-2H-imidazole
CID 69386948
1,2-dimethyl-3-pentadecyl-2H-imidazole
CID 69388793
(1-methyl-3-propyl-2H-imidazol-2-yl) formate
CID 87198604

Frequently Asked Questions

What is the IUPAC name of (1-butyl-3-methyl-2H-imidazol-2-yl) hydrogen sulfate?
The IUPAC name of (1-butyl-3-methyl-2H-imidazol-2-yl) hydrogen sulfate (CID 154000237) is (1-butyl-3-methyl-2H-imidazol-2-yl) hydrogen sulfate.
What is the SMILES notation for (1-butyl-3-methyl-2H-imidazol-2-yl) hydrogen sulfate?
The canonical SMILES for (1-butyl-3-methyl-2H-imidazol-2-yl) hydrogen sulfate is CCCCN1C=CN(C)C1OS(=O)(=O)O.
What is the InChIKey of (1-butyl-3-methyl-2H-imidazol-2-yl) hydrogen sulfate?
The InChIKey is SKZPKSKBVFEAMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O4S/c1-3-4-5-10-7-6-9(2)8(10)14-15(11,12)13/h6-8H,3-5H2,1-2H3,(H,11,12,13).
What are the key properties of (1-butyl-3-methyl-2H-imidazol-2-yl) hydrogen sulfate?
(1-butyl-3-methyl-2H-imidazol-2-yl) hydrogen sulfate has a molecular weight of 236.29 g/mol, XLogP of 0.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-butyl-3-methyl-2H-imidazol-2-yl) hydrogen sulfate is sourced from PubChem (CID 154000237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).