dizinc;pyridin-2-ylmethanol;pyridin-2-ylmethanolate;triacetate

C18H22N2O8Zn2 — CID 139149945

IUPACdizinc;pyridin-2-ylmethanol;pyridin-2-ylmethanolate;triacetate
SMILESCC(=O)[O-].CC(=O)[O-].CC(=O)[O-].OCc1ccccn1.[O-]Cc1ccccn1.[Zn+2].[Zn+2]
InChIInChI=1S/C6H7NO.C6H6NO.3C2H4O2.2Zn/c2*8-5-6-3-1-2-4-7-6;3*1-2(3)4;;/h1-4,8H,5H2;1-4H,5H2;3*1H3,(H,3,4);;/q;-1;;;;2*+2/p-3
InChIKeyYVULYDRFAMHEST-UHFFFAOYSA-K
MW525.16 g/mol
LogP-3.22
Rot. Bonds2

About dizinc;pyridin-2-ylmethanol;pyridin-2-ylmethanolate;triacetate

dizinc;pyridin-2-ylmethanol;pyridin-2-ylmethanolate;triacetate (PubChem CID 139149945) has the molecular formula C18H22N2O8Zn2 and a molecular weight of 525.16 g/mol. Its IUPAC name is dizinc;pyridin-2-ylmethanol;pyridin-2-ylmethanolate;triacetate.

Molecular Properties

Compound Namedizinc;pyridin-2-ylmethanol;pyridin-2-ylmethanolate;triacetate
PubChem CID139149945
Molecular FormulaC18H22N2O8Zn2
Molecular Weight525.16 g/mol
Exact Mass522.00
IUPAC Namedizinc;pyridin-2-ylmethanol;pyridin-2-ylmethanolate;triacetate
SMILESCC(=O)[O-].CC(=O)[O-].CC(=O)[O-].OCc1ccccn1.[O-]Cc1ccccn1.[Zn+2].[Zn+2]
InChIInChI=1S/C6H7NO.C6H6NO.3C2H4O2.2Zn/c2*8-5-6-3-1-2-4-7-6;3*1-2(3)4;;/h1-4,8H,5H2;1-4H,5H2;3*1H3,(H,3,4);;/q;-1;;;;2*+2/p-3
InChIKeyYVULYDRFAMHEST-UHFFFAOYSA-K
XLogP-3.22
TPSA189.46 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.16
LogP ≤ 5-3.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dizinc;pyridin-2-ylmethanol;pyridin-2-ylmethanolate;triacetate?
The IUPAC name of dizinc;pyridin-2-ylmethanol;pyridin-2-ylmethanolate;triacetate (CID 139149945) is dizinc;pyridin-2-ylmethanol;pyridin-2-ylmethanolate;triacetate.
What is the SMILES notation for dizinc;pyridin-2-ylmethanol;pyridin-2-ylmethanolate;triacetate?
The canonical SMILES for dizinc;pyridin-2-ylmethanol;pyridin-2-ylmethanolate;triacetate is CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].OCc1ccccn1.[O-]Cc1ccccn1.[Zn+2].[Zn+2].
What is the InChIKey of dizinc;pyridin-2-ylmethanol;pyridin-2-ylmethanolate;triacetate?
The InChIKey is YVULYDRFAMHEST-UHFFFAOYSA-K. The full InChI is InChI=1S/C6H7NO.C6H6NO.3C2H4O2.2Zn/c2*8-5-6-3-1-2-4-7-6;3*1-2(3)4;;/h1-4,8H,5H2;1-4H,5H2;3*1H3,(H,3,4);;/q;-1;;;;2*+2/p-3.
What are the key properties of dizinc;pyridin-2-ylmethanol;pyridin-2-ylmethanolate;triacetate?
dizinc;pyridin-2-ylmethanol;pyridin-2-ylmethanolate;triacetate has a molecular weight of 525.16 g/mol, XLogP of -3.22, 2 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dizinc;pyridin-2-ylmethanol;pyridin-2-ylmethanolate;triacetate is sourced from PubChem (CID 139149945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).