1-ethyl-3-methylimidazol-3-ium;hydrogen sulfate;sulfur monoxide

C6H12N2O5S2 — CID 160555580

IUPAC1-ethyl-3-methylimidazol-3-ium;hydrogen sulfate;sulfur monoxide
SMILESCCn1cc[n+](C)c1.O=S.O=S(=O)([O-])O
InChIInChI=1S/C6H11N2.H2O4S.OS/c1-3-8-5-4-7(2)6-8;1-5(2,3)4;1-2/h4-6H,3H2,1-2H3;(H2,1,2,3,4);/q+1;;/p-1
InChIKeyAIYYCAQNIOTKFU-UHFFFAOYSA-M
MW256.30 g/mol
LogP-1.00
Rot. Bonds1

About 1-ethyl-3-methylimidazol-3-ium;hydrogen sulfate;sulfur monoxide

1-ethyl-3-methylimidazol-3-ium;hydrogen sulfate;sulfur monoxide (PubChem CID 160555580) has the molecular formula C6H12N2O5S2 and a molecular weight of 256.30 g/mol. Its IUPAC name is 1-ethyl-3-methylimidazol-3-ium;hydrogen sulfate;sulfur monoxide.

Molecular Properties

Compound Name1-ethyl-3-methylimidazol-3-ium;hydrogen sulfate;sulfur monoxide
PubChem CID160555580
Molecular FormulaC6H12N2O5S2
Molecular Weight256.30 g/mol
Exact Mass256.02
IUPAC Name1-ethyl-3-methylimidazol-3-ium;hydrogen sulfate;sulfur monoxide
SMILESCCn1cc[n+](C)c1.O=S.O=S(=O)([O-])O
InChIInChI=1S/C6H11N2.H2O4S.OS/c1-3-8-5-4-7(2)6-8;1-5(2,3)4;1-2/h4-6H,3H2,1-2H3;(H2,1,2,3,4);/q+1;;/p-1
InChIKeyAIYYCAQNIOTKFU-UHFFFAOYSA-M
XLogP-1.00
TPSA103.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 5-1.00
H-Bond Donors ≤ 51
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;sulfuric acid;sulfur monoxide
CID 160555581
bis(1-ethyl-3-methylimidazol-3-ium);sulfate
CID 87371593
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 1-ethyl-3-methylimidazol-3-ium;hydrogen sulfate;sulfur monoxide?
The IUPAC name of 1-ethyl-3-methylimidazol-3-ium;hydrogen sulfate;sulfur monoxide (CID 160555580) is 1-ethyl-3-methylimidazol-3-ium;hydrogen sulfate;sulfur monoxide.
What is the SMILES notation for 1-ethyl-3-methylimidazol-3-ium;hydrogen sulfate;sulfur monoxide?
The canonical SMILES for 1-ethyl-3-methylimidazol-3-ium;hydrogen sulfate;sulfur monoxide is CCn1cc[n+](C)c1.O=S.O=S(=O)([O-])O.
What is the InChIKey of 1-ethyl-3-methylimidazol-3-ium;hydrogen sulfate;sulfur monoxide?
The InChIKey is AIYYCAQNIOTKFU-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H11N2.H2O4S.OS/c1-3-8-5-4-7(2)6-8;1-5(2,3)4;1-2/h4-6H,3H2,1-2H3;(H2,1,2,3,4);/q+1;;/p-1.
What are the key properties of 1-ethyl-3-methylimidazol-3-ium;hydrogen sulfate;sulfur monoxide?
1-ethyl-3-methylimidazol-3-ium;hydrogen sulfate;sulfur monoxide has a molecular weight of 256.30 g/mol, XLogP of -1.00, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-methylimidazol-3-ium;hydrogen sulfate;sulfur monoxide is sourced from PubChem (CID 160555580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).