bis(1-ethyl-3-methylimidazol-3-ium);sulfate

C12H22N4O4S — CID 87371593

IUPACbis(1-ethyl-3-methylimidazol-3-ium);sulfate
SMILESCCn1cc[n+](C)c1.CCn1cc[n+](C)c1.O=S(=O)([O-])[O-]
InChIInChI=1S/2C6H11N2.H2O4S/c2*1-3-8-5-4-7(2)6-8;1-5(2,3)4/h2*4-6H,3H2,1-2H3;(H2,1,2,3,4)/q2*+1;/p-2
InChIKeyJRZXASDTNSFJBR-UHFFFAOYSA-L
MW318.40 g/mol
LogP-0.67
Rot. Bonds2

About bis(1-ethyl-3-methylimidazol-3-ium);sulfate

bis(1-ethyl-3-methylimidazol-3-ium);sulfate (PubChem CID 87371593) has the molecular formula C12H22N4O4S and a molecular weight of 318.40 g/mol. Its IUPAC name is bis(1-ethyl-3-methylimidazol-3-ium);sulfate.

Molecular Properties

Compound Namebis(1-ethyl-3-methylimidazol-3-ium);sulfate
PubChem CID87371593
Molecular FormulaC12H22N4O4S
Molecular Weight318.40 g/mol
Exact Mass318.14
IUPAC Namebis(1-ethyl-3-methylimidazol-3-ium);sulfate
SMILESCCn1cc[n+](C)c1.CCn1cc[n+](C)c1.O=S(=O)([O-])[O-]
InChIInChI=1S/2C6H11N2.H2O4S/c2*1-3-8-5-4-7(2)6-8;1-5(2,3)4/h2*4-6H,3H2,1-2H3;(H2,1,2,3,4)/q2*+1;/p-2
InChIKeyJRZXASDTNSFJBR-UHFFFAOYSA-L
XLogP-0.67
TPSA97.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 5-0.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

bis(1-ethyl-3-methylimidazol-3-ium);hydrogen sulfate
CID 140689425
1-ethyl-3-methylimidazol-3-ium;hydrogen sulfate;sulfur monoxide
CID 160555580
1-ethyl-3-methylimidazol-3-ium;trihydroiodide
CID 175038579
1-ethyl-3-methylimidazol-3-ium;sulfuric acid;sulfur monoxide
CID 160555581
1-ethyl-3-methylimidazol-3-ium;propyl sulfate
CID 142693274
tris(1-ethyl-3-methylimidazol-3-ium);phosphite
CID 140574396
acetyl sulfate;1-ethyl-3-methylimidazol-3-ium
CID 139449923
acetic acid;1-ethyl-3-methylimidazol-3-ium;sulfuric acid
CID 139449922
CID 87529717
CID 87529717
1-ethyl-3-methylimidazol-3-ium;bis(trifluoromethanesulfonamide)
CID 87337810
1-ethyl-3-methylimidazol-3-ium;1,1,2,3,3,3-hexafluoropropane-1-sulfonate
CID 87285145
decyl sulfate;1-ethyl-3-methylimidazol-3-ium
CID 162624405

Frequently Asked Questions

What is the IUPAC name of bis(1-ethyl-3-methylimidazol-3-ium);sulfate?
The IUPAC name of bis(1-ethyl-3-methylimidazol-3-ium);sulfate (CID 87371593) is bis(1-ethyl-3-methylimidazol-3-ium);sulfate.
What is the SMILES notation for bis(1-ethyl-3-methylimidazol-3-ium);sulfate?
The canonical SMILES for bis(1-ethyl-3-methylimidazol-3-ium);sulfate is CCn1cc[n+](C)c1.CCn1cc[n+](C)c1.O=S(=O)([O-])[O-].
What is the InChIKey of bis(1-ethyl-3-methylimidazol-3-ium);sulfate?
The InChIKey is JRZXASDTNSFJBR-UHFFFAOYSA-L. The full InChI is InChI=1S/2C6H11N2.H2O4S/c2*1-3-8-5-4-7(2)6-8;1-5(2,3)4/h2*4-6H,3H2,1-2H3;(H2,1,2,3,4)/q2*+1;/p-2.
What are the key properties of bis(1-ethyl-3-methylimidazol-3-ium);sulfate?
bis(1-ethyl-3-methylimidazol-3-ium);sulfate has a molecular weight of 318.40 g/mol, XLogP of -0.67, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-ethyl-3-methylimidazol-3-ium);sulfate is sourced from PubChem (CID 87371593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).