calcium bis(5-butoxypyridine-2-carboxylate)

C20H24CaN2O6 — CID 24841929

IUPACcalcium bis(5-butoxypyridine-2-carboxylate)
SMILESCCCCOc1ccc(C(=O)[O-])nc1.CCCCOc1ccc(C(=O)[O-])nc1.[Ca+2]
InChIInChI=1S/2C10H13NO3.Ca/c2*1-2-3-6-14-8-4-5-9(10(12)13)11-7-8;/h2*4-5,7H,2-3,6H2,1H3,(H,12,13);/q;;+2/p-2
InChIKeyXGHLZIABMZGESO-UHFFFAOYSA-L
MW428.50 g/mol
LogP0.87
Rot. Bonds10

About calcium bis(5-butoxypyridine-2-carboxylate)

calcium bis(5-butoxypyridine-2-carboxylate) (PubChem CID 24841929) has the molecular formula C20H24CaN2O6 and a molecular weight of 428.50 g/mol. Its IUPAC name is calcium bis(5-butoxypyridine-2-carboxylate).

Molecular Properties

Compound Namecalcium bis(5-butoxypyridine-2-carboxylate)
PubChem CID24841929
Molecular FormulaC20H24CaN2O6
Molecular Weight428.50 g/mol
Exact Mass428.13
IUPAC Namecalcium bis(5-butoxypyridine-2-carboxylate)
SMILESCCCCOc1ccc(C(=O)[O-])nc1.CCCCOc1ccc(C(=O)[O-])nc1.[Ca+2]
InChIInChI=1S/2C10H13NO3.Ca/c2*1-2-3-6-14-8-4-5-9(10(12)13)11-7-8;/h2*4-5,7H,2-3,6H2,1H3,(H,12,13);/q;;+2/p-2
InChIKeyXGHLZIABMZGESO-UHFFFAOYSA-L
XLogP0.87
TPSA124.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of calcium bis(5-butoxypyridine-2-carboxylate)?
The IUPAC name of calcium bis(5-butoxypyridine-2-carboxylate) (CID 24841929) is calcium bis(5-butoxypyridine-2-carboxylate).
What is the SMILES notation for calcium bis(5-butoxypyridine-2-carboxylate)?
The canonical SMILES for calcium bis(5-butoxypyridine-2-carboxylate) is CCCCOc1ccc(C(=O)[O-])nc1.CCCCOc1ccc(C(=O)[O-])nc1.[Ca+2].
What is the InChIKey of calcium bis(5-butoxypyridine-2-carboxylate)?
The InChIKey is XGHLZIABMZGESO-UHFFFAOYSA-L. The full InChI is InChI=1S/2C10H13NO3.Ca/c2*1-2-3-6-14-8-4-5-9(10(12)13)11-7-8;/h2*4-5,7H,2-3,6H2,1H3,(H,12,13);/q;;+2/p-2.
What are the key properties of calcium bis(5-butoxypyridine-2-carboxylate)?
calcium bis(5-butoxypyridine-2-carboxylate) has a molecular weight of 428.50 g/mol, XLogP of 0.87, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(5-butoxypyridine-2-carboxylate) is sourced from PubChem (CID 24841929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).