methyl hydrogen sulfate;1-methyl-3-propyl-2H-imidazole

C8H18N2O4S — CID 157134323

IUPACmethyl hydrogen sulfate;1-methyl-3-propyl-2H-imidazole
SMILESCCCN1C=CN(C)C1.COS(=O)(=O)O
InChIInChI=1S/C7H14N2.CH4O4S/c1-3-4-9-6-5-8(2)7-9;1-5-6(2,3)4/h5-6H,3-4,7H2,1-2H3;1H3,(H,2,3,4)
InChIKeyAJLFGBLVBDOTBH-UHFFFAOYSA-N
MW238.31 g/mol
LogP0.51
Rot. Bonds3

About methyl hydrogen sulfate;1-methyl-3-propyl-2H-imidazole

methyl hydrogen sulfate;1-methyl-3-propyl-2H-imidazole (PubChem CID 157134323) has the molecular formula C8H18N2O4S and a molecular weight of 238.31 g/mol. Its IUPAC name is methyl hydrogen sulfate;1-methyl-3-propyl-2H-imidazole.

Molecular Properties

Compound Namemethyl hydrogen sulfate;1-methyl-3-propyl-2H-imidazole
PubChem CID157134323
Molecular FormulaC8H18N2O4S
Molecular Weight238.31 g/mol
Exact Mass238.10
IUPAC Namemethyl hydrogen sulfate;1-methyl-3-propyl-2H-imidazole
SMILESCCCN1C=CN(C)C1.COS(=O)(=O)O
InChIInChI=1S/C7H14N2.CH4O4S/c1-3-4-9-6-5-8(2)7-9;1-5-6(2,3)4/h5-6H,3-4,7H2,1-2H3;1H3,(H,2,3,4)
InChIKeyAJLFGBLVBDOTBH-UHFFFAOYSA-N
XLogP0.51
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 50.51
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 methyl hydrogen sulfate;1-methyl-3-propyl-2H-imidazole?
The IUPAC name of methyl hydrogen sulfate;1-methyl-3-propyl-2H-imidazole (CID 157134323) is methyl hydrogen sulfate;1-methyl-3-propyl-2H-imidazole.
What is the SMILES notation for methyl hydrogen sulfate;1-methyl-3-propyl-2H-imidazole?
The canonical SMILES for methyl hydrogen sulfate;1-methyl-3-propyl-2H-imidazole is CCCN1C=CN(C)C1.COS(=O)(=O)O.
What is the InChIKey of methyl hydrogen sulfate;1-methyl-3-propyl-2H-imidazole?
The InChIKey is AJLFGBLVBDOTBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2.CH4O4S/c1-3-4-9-6-5-8(2)7-9;1-5-6(2,3)4/h5-6H,3-4,7H2,1-2H3;1H3,(H,2,3,4).
What are the key properties of methyl hydrogen sulfate;1-methyl-3-propyl-2H-imidazole?
methyl hydrogen sulfate;1-methyl-3-propyl-2H-imidazole has a molecular weight of 238.31 g/mol, XLogP of 0.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl hydrogen sulfate;1-methyl-3-propyl-2H-imidazole is sourced from PubChem (CID 157134323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).