methyl sulfate;2,4,5-trimethyl-1H-imidazol-3-ium

C7H14N2O4S — CID 140866162

IUPACmethyl sulfate;2,4,5-trimethyl-1H-imidazol-3-ium
SMILESCOS(=O)(=O)[O-].Cc1[nH]c(C)c(C)[nH+]1
InChIInChI=1S/C6H10N2.CH4O4S/c1-4-5(2)8-6(3)7-4;1-5-6(2,3)4/h1-3H3,(H,7,8);1H3,(H,2,3,4)
InChIKeyHHKSVINNWLOSGL-UHFFFAOYSA-N
MW222.27 g/mol
LogP-0.15
Rot. Bonds1

About methyl sulfate;2,4,5-trimethyl-1H-imidazol-3-ium

methyl sulfate;2,4,5-trimethyl-1H-imidazol-3-ium (PubChem CID 140866162) has the molecular formula C7H14N2O4S and a molecular weight of 222.27 g/mol. Its IUPAC name is methyl sulfate;2,4,5-trimethyl-1H-imidazol-3-ium.

Molecular Properties

Compound Namemethyl sulfate;2,4,5-trimethyl-1H-imidazol-3-ium
PubChem CID140866162
Molecular FormulaC7H14N2O4S
Molecular Weight222.27 g/mol
Exact Mass222.07
IUPAC Namemethyl sulfate;2,4,5-trimethyl-1H-imidazol-3-ium
SMILESCOS(=O)(=O)[O-].Cc1[nH]c(C)c(C)[nH+]1
InChIInChI=1S/C6H10N2.CH4O4S/c1-4-5(2)8-6(3)7-4;1-5-6(2,3)4/h1-3H3,(H,7,8);1H3,(H,2,3,4)
InChIKeyHHKSVINNWLOSGL-UHFFFAOYSA-N
XLogP-0.15
TPSA96.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.27
LogP ≤ 5-0.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,4,5-Trimethylimidazole
CID 69976
4,5-Dimethyl-1H-imidazol-2-amine
CID 12485920
6-Methyl-2,2-dioxo-1,5-dihydroimidazo[4,5-c][1,2,6]thiadiazin-4-amine
CID 135603538
5-iodo-2,4-dimethyl-1H-imidazole
CID 613638
2,4,5-trimethyl-1H-imidazole hydrochloride
CID 67901281
6-Ethyl-2,2-dioxo-1,5-dihydroimidazo[4,5-c][1,2,6]thiadiazin-4-amine
CID 135860629
4,5-dimethyl-1H-imidazole-2-carbaldehyde
CID 12657117
4,5-dimethyl-1H-imidazole-2-carbonitrile
CID 19427257
(4,5-dimethyl-1H-imidazol-2-yl)methanol
CID 46784770
(4,5-dimethyl-1H-imidazol-2-yl)methanamine dihydrochloride
CID 67007045
4,5-dimethyl-1H-imidazol-2-amine hydrochloride
CID 73554211
Imidazole, 2,5-dimethyl-4-trifluoromethyl-
CID 596410

Frequently Asked Questions

What is the IUPAC name of methyl sulfate;2,4,5-trimethyl-1H-imidazol-3-ium?
The IUPAC name of methyl sulfate;2,4,5-trimethyl-1H-imidazol-3-ium (CID 140866162) is methyl sulfate;2,4,5-trimethyl-1H-imidazol-3-ium.
What is the SMILES notation for methyl sulfate;2,4,5-trimethyl-1H-imidazol-3-ium?
The canonical SMILES for methyl sulfate;2,4,5-trimethyl-1H-imidazol-3-ium is COS(=O)(=O)[O-].Cc1[nH]c(C)c(C)[nH+]1.
What is the InChIKey of methyl sulfate;2,4,5-trimethyl-1H-imidazol-3-ium?
The InChIKey is HHKSVINNWLOSGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2.CH4O4S/c1-4-5(2)8-6(3)7-4;1-5-6(2,3)4/h1-3H3,(H,7,8);1H3,(H,2,3,4).
What are the key properties of methyl sulfate;2,4,5-trimethyl-1H-imidazol-3-ium?
methyl sulfate;2,4,5-trimethyl-1H-imidazol-3-ium has a molecular weight of 222.27 g/mol, XLogP of -0.15, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl sulfate;2,4,5-trimethyl-1H-imidazol-3-ium is sourced from PubChem (CID 140866162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).