acetic acid;(1-hydroxy-4,4,5,5-tetramethyl-3-oxidoimidazol-3-ium-2-yl)mercury

C9H17HgN2O4 — CID 4564766

IUPACacetic acid;(1-hydroxy-4,4,5,5-tetramethyl-3-oxidoimidazol-3-ium-2-yl)mercury
SMILESCC(=O)O.CC1(C)N(O)C([Hg])=[N+]([O-])C1(C)C
InChIInChI=1S/C7H13N2O2.C2H4O2.Hg/c1-6(2)7(3,4)9(11)5-8(6)10;1-2(3)4;/h10H,1-4H3;1H3,(H,3,4);
InChIKeyYEFXMIGWTKDKBC-UHFFFAOYSA-N
MW417.84 g/mol
LogP0.75
Rot. Bonds

About acetic acid;(1-hydroxy-4,4,5,5-tetramethyl-3-oxidoimidazol-3-ium-2-yl)mercury

acetic acid;(1-hydroxy-4,4,5,5-tetramethyl-3-oxidoimidazol-3-ium-2-yl)mercury (PubChem CID 4564766) has the molecular formula C9H17HgN2O4 and a molecular weight of 417.84 g/mol. Its IUPAC name is acetic acid;(1-hydroxy-4,4,5,5-tetramethyl-3-oxidoimidazol-3-ium-2-yl)mercury.

Molecular Properties

Compound Nameacetic acid;(1-hydroxy-4,4,5,5-tetramethyl-3-oxidoimidazol-3-ium-2-yl)mercury
PubChem CID4564766
Molecular FormulaC9H17HgN2O4
Molecular Weight417.84 g/mol
Exact Mass419.09
IUPAC Nameacetic acid;(1-hydroxy-4,4,5,5-tetramethyl-3-oxidoimidazol-3-ium-2-yl)mercury
SMILESCC(=O)O.CC1(C)N(O)C([Hg])=[N+]([O-])C1(C)C
InChIInChI=1S/C7H13N2O2.C2H4O2.Hg/c1-6(2)7(3,4)9(11)5-8(6)10;1-2(3)4;/h10H,1-4H3;1H3,(H,3,4);
InChIKeyYEFXMIGWTKDKBC-UHFFFAOYSA-N
XLogP0.75
TPSA86.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.84
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetic acid;(1-hydroxy-4,4,5,5-tetramethyl-3-oxidoimidazol-3-ium-2-yl)mercury?
The IUPAC name of acetic acid;(1-hydroxy-4,4,5,5-tetramethyl-3-oxidoimidazol-3-ium-2-yl)mercury (CID 4564766) is acetic acid;(1-hydroxy-4,4,5,5-tetramethyl-3-oxidoimidazol-3-ium-2-yl)mercury.
What is the SMILES notation for acetic acid;(1-hydroxy-4,4,5,5-tetramethyl-3-oxidoimidazol-3-ium-2-yl)mercury?
The canonical SMILES for acetic acid;(1-hydroxy-4,4,5,5-tetramethyl-3-oxidoimidazol-3-ium-2-yl)mercury is CC(=O)O.CC1(C)N(O)C([Hg])=[N+]([O-])C1(C)C.
What is the InChIKey of acetic acid;(1-hydroxy-4,4,5,5-tetramethyl-3-oxidoimidazol-3-ium-2-yl)mercury?
The InChIKey is YEFXMIGWTKDKBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N2O2.C2H4O2.Hg/c1-6(2)7(3,4)9(11)5-8(6)10;1-2(3)4;/h10H,1-4H3;1H3,(H,3,4);.
What are the key properties of acetic acid;(1-hydroxy-4,4,5,5-tetramethyl-3-oxidoimidazol-3-ium-2-yl)mercury?
acetic acid;(1-hydroxy-4,4,5,5-tetramethyl-3-oxidoimidazol-3-ium-2-yl)mercury has a molecular weight of 417.84 g/mol, XLogP of 0.75, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;(1-hydroxy-4,4,5,5-tetramethyl-3-oxidoimidazol-3-ium-2-yl)mercury is sourced from PubChem (CID 4564766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).