zinc bis(6-butoxypyridine-2-carboxylate)

C20H24N2O6Zn — CID 67852841

IUPACzinc bis(6-butoxypyridine-2-carboxylate)
SMILESCCCCOc1cccc(C(=O)[O-])n1.CCCCOc1cccc(C(=O)[O-])n1.[Zn+2]
InChIInChI=1S/2C10H13NO3.Zn/c2*1-2-3-7-14-9-6-4-5-8(11-9)10(12)13;/h2*4-6H,2-3,7H2,1H3,(H,12,13);/q;;+2/p-2
InChIKeyPNBVXRUFBAAGPZ-UHFFFAOYSA-L
MW453.81 g/mol
LogP1.25
Rot. Bonds10

About zinc bis(6-butoxypyridine-2-carboxylate)

zinc bis(6-butoxypyridine-2-carboxylate) (PubChem CID 67852841) has the molecular formula C20H24N2O6Zn and a molecular weight of 453.81 g/mol. Its IUPAC name is zinc bis(6-butoxypyridine-2-carboxylate).

Molecular Properties

Compound Namezinc bis(6-butoxypyridine-2-carboxylate)
PubChem CID67852841
Molecular FormulaC20H24N2O6Zn
Molecular Weight453.81 g/mol
Exact Mass452.09
IUPAC Namezinc bis(6-butoxypyridine-2-carboxylate)
SMILESCCCCOc1cccc(C(=O)[O-])n1.CCCCOc1cccc(C(=O)[O-])n1.[Zn+2]
InChIInChI=1S/2C10H13NO3.Zn/c2*1-2-3-7-14-9-6-4-5-8(11-9)10(12)13;/h2*4-6H,2-3,7H2,1H3,(H,12,13);/q;;+2/p-2
InChIKeyPNBVXRUFBAAGPZ-UHFFFAOYSA-L
XLogP1.25
TPSA124.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.81
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of zinc bis(6-butoxypyridine-2-carboxylate)?
The IUPAC name of zinc bis(6-butoxypyridine-2-carboxylate) (CID 67852841) is zinc bis(6-butoxypyridine-2-carboxylate).
What is the SMILES notation for zinc bis(6-butoxypyridine-2-carboxylate)?
The canonical SMILES for zinc bis(6-butoxypyridine-2-carboxylate) is CCCCOc1cccc(C(=O)[O-])n1.CCCCOc1cccc(C(=O)[O-])n1.[Zn+2].
What is the InChIKey of zinc bis(6-butoxypyridine-2-carboxylate)?
The InChIKey is PNBVXRUFBAAGPZ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C10H13NO3.Zn/c2*1-2-3-7-14-9-6-4-5-8(11-9)10(12)13;/h2*4-6H,2-3,7H2,1H3,(H,12,13);/q;;+2/p-2.
What are the key properties of zinc bis(6-butoxypyridine-2-carboxylate)?
zinc bis(6-butoxypyridine-2-carboxylate) has a molecular weight of 453.81 g/mol, XLogP of 1.25, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for zinc bis(6-butoxypyridine-2-carboxylate) is sourced from PubChem (CID 67852841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).