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

C12H24N4O8S2 — CID 140689425

IUPACbis(1-ethyl-3-methylimidazol-3-ium);hydrogen sulfate
SMILESCCn1cc[n+](C)c1.CCn1cc[n+](C)c1.O=S(=O)([O-])O.O=S(=O)([O-])O
InChIInChI=1S/2C6H11N2.2H2O4S/c2*1-3-8-5-4-7(2)6-8;2*1-5(2,3)4/h2*4-6H,3H2,1-2H3;2*(H2,1,2,3,4)/q2*+1;;/p-2
InChIKeyMNWJFZQQYQDSSY-UHFFFAOYSA-L
MW416.48 g/mol
LogP-1.33
Rot. Bonds2

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

bis(1-ethyl-3-methylimidazol-3-ium);hydrogen sulfate (PubChem CID 140689425) has the molecular formula C12H24N4O8S2 and a molecular weight of 416.48 g/mol. Its IUPAC name is bis(1-ethyl-3-methylimidazol-3-ium);hydrogen sulfate.

Molecular Properties

Compound Namebis(1-ethyl-3-methylimidazol-3-ium);hydrogen sulfate
PubChem CID140689425
Molecular FormulaC12H24N4O8S2
Molecular Weight416.48 g/mol
Exact Mass416.10
IUPAC Namebis(1-ethyl-3-methylimidazol-3-ium);hydrogen sulfate
SMILESCCn1cc[n+](C)c1.CCn1cc[n+](C)c1.O=S(=O)([O-])O.O=S(=O)([O-])O
InChIInChI=1S/2C6H11N2.2H2O4S/c2*1-3-8-5-4-7(2)6-8;2*1-5(2,3)4/h2*4-6H,3H2,1-2H3;2*(H2,1,2,3,4)/q2*+1;;/p-2
InChIKeyMNWJFZQQYQDSSY-UHFFFAOYSA-L
XLogP-1.33
TPSA172.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 5-1.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

1-ethyl-3-methylimidazol-3-ium;hydrogen sulfate;sulfur monoxide
CID 160555580
bis(1-ethyl-3-methylimidazol-3-ium);sulfate
CID 87371593
1-ethyl-3-methylimidazol-3-ium;sulfuric acid;sulfur monoxide
CID 160555581
acetic acid;1-ethyl-3-methylimidazol-3-ium;sulfuric acid
CID 139449922
acetyl sulfate;1-ethyl-3-methylimidazol-3-ium
CID 139449923
1-ethyl-3-methylimidazol-3-ium;trihydroiodide
CID 175038579
1-ethyl-3-methylimidazol-3-ium;bis(trifluoromethanesulfonamide)
CID 87337810
1-ethyl-3-methylimidazol-3-ium;propyl sulfate
CID 142693274
tris(1-ethyl-3-methylimidazol-3-ium);phosphite
CID 140574396
1-ethyl-3-methylimidazol-3-ium;trihydroxy(methyl)phosphanium
CID 157370817
bis(bis(trifluoromethylsulfonyl)azanide);bis(1-ethyl-3-methylimidazol-3-ium)
CID 139195180
CID 87529717
CID 87529717

Frequently Asked Questions

What is the IUPAC name of bis(1-ethyl-3-methylimidazol-3-ium);hydrogen sulfate?
The IUPAC name of bis(1-ethyl-3-methylimidazol-3-ium);hydrogen sulfate (CID 140689425) is bis(1-ethyl-3-methylimidazol-3-ium);hydrogen sulfate.
What is the SMILES notation for bis(1-ethyl-3-methylimidazol-3-ium);hydrogen sulfate?
The canonical SMILES for bis(1-ethyl-3-methylimidazol-3-ium);hydrogen sulfate is CCn1cc[n+](C)c1.CCn1cc[n+](C)c1.O=S(=O)([O-])O.O=S(=O)([O-])O.
What is the InChIKey of bis(1-ethyl-3-methylimidazol-3-ium);hydrogen sulfate?
The InChIKey is MNWJFZQQYQDSSY-UHFFFAOYSA-L. The full InChI is InChI=1S/2C6H11N2.2H2O4S/c2*1-3-8-5-4-7(2)6-8;2*1-5(2,3)4/h2*4-6H,3H2,1-2H3;2*(H2,1,2,3,4)/q2*+1;;/p-2.
What are the key properties of bis(1-ethyl-3-methylimidazol-3-ium);hydrogen sulfate?
bis(1-ethyl-3-methylimidazol-3-ium);hydrogen sulfate has a molecular weight of 416.48 g/mol, XLogP of -1.33, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-ethyl-3-methylimidazol-3-ium);hydrogen sulfate is sourced from PubChem (CID 140689425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).