gold(3+);1H-imidazole;tris(prop-2-enoate)

C12H13AuN2O6 — CID 174865306

IUPACgold(3+);1H-imidazole;tris(prop-2-enoate)
SMILESC=CC(=O)[O-].C=CC(=O)[O-].C=CC(=O)[O-].[Au+3].c1c[nH]cn1
InChIInChI=1S/C3H4N2.3C3H4O2.Au/c1-2-5-3-4-1;3*1-2-3(4)5;/h1-3H,(H,4,5);3*2H,1H2,(H,4,5);/q;;;;+3/p-3
InChIKeyXMQJHZFVEUMUOM-UHFFFAOYSA-K
MW478.21 g/mol
LogP-2.83
Rot. Bonds3

About gold(3+);1H-imidazole;tris(prop-2-enoate)

gold(3+);1H-imidazole;tris(prop-2-enoate) (PubChem CID 174865306) has the molecular formula C12H13AuN2O6 and a molecular weight of 478.21 g/mol. Its IUPAC name is gold(3+);1H-imidazole;tris(prop-2-enoate).

Molecular Properties

Compound Namegold(3+);1H-imidazole;tris(prop-2-enoate)
PubChem CID174865306
Molecular FormulaC12H13AuN2O6
Molecular Weight478.21 g/mol
Exact Mass478.04
IUPAC Namegold(3+);1H-imidazole;tris(prop-2-enoate)
SMILESC=CC(=O)[O-].C=CC(=O)[O-].C=CC(=O)[O-].[Au+3].c1c[nH]cn1
InChIInChI=1S/C3H4N2.3C3H4O2.Au/c1-2-5-3-4-1;3*1-2-3(4)5;/h1-3H,(H,4,5);3*2H,1H2,(H,4,5);/q;;;;+3/p-3
InChIKeyXMQJHZFVEUMUOM-UHFFFAOYSA-K
XLogP-2.83
TPSA149.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.21
LogP ≤ 5-2.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of gold(3+);1H-imidazole;tris(prop-2-enoate)?
The IUPAC name of gold(3+);1H-imidazole;tris(prop-2-enoate) (CID 174865306) is gold(3+);1H-imidazole;tris(prop-2-enoate).
What is the SMILES notation for gold(3+);1H-imidazole;tris(prop-2-enoate)?
The canonical SMILES for gold(3+);1H-imidazole;tris(prop-2-enoate) is C=CC(=O)[O-].C=CC(=O)[O-].C=CC(=O)[O-].[Au+3].c1c[nH]cn1.
What is the InChIKey of gold(3+);1H-imidazole;tris(prop-2-enoate)?
The InChIKey is XMQJHZFVEUMUOM-UHFFFAOYSA-K. The full InChI is InChI=1S/C3H4N2.3C3H4O2.Au/c1-2-5-3-4-1;3*1-2-3(4)5;/h1-3H,(H,4,5);3*2H,1H2,(H,4,5);/q;;;;+3/p-3.
What are the key properties of gold(3+);1H-imidazole;tris(prop-2-enoate)?
gold(3+);1H-imidazole;tris(prop-2-enoate) has a molecular weight of 478.21 g/mol, XLogP of -2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for gold(3+);1H-imidazole;tris(prop-2-enoate) is sourced from PubChem (CID 174865306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).