calcium bis(5-butylpyridine-2-carboxylate)

C20H24CaN2O4 — CID 13022439

IUPACcalcium bis(5-butylpyridine-2-carboxylate)
SMILESCCCCc1ccc(C(=O)[O-])nc1.CCCCc1ccc(C(=O)[O-])nc1.[Ca+2]
InChIInChI=1S/2C10H13NO2.Ca/c2*1-2-3-4-8-5-6-9(10(12)13)11-7-8;/h2*5-7H,2-4H2,1H3,(H,12,13);/q;;+2/p-2
InChIKeyXMRLUNALKLDUPT-UHFFFAOYSA-L
MW396.50 g/mol
LogP1.19
Rot. Bonds8

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

calcium bis(5-butylpyridine-2-carboxylate) (PubChem CID 13022439) has the molecular formula C20H24CaN2O4 and a molecular weight of 396.50 g/mol. Its IUPAC name is calcium bis(5-butylpyridine-2-carboxylate).

Molecular Properties

Compound Namecalcium bis(5-butylpyridine-2-carboxylate)
PubChem CID13022439
Molecular FormulaC20H24CaN2O4
Molecular Weight396.50 g/mol
Exact Mass396.14
IUPAC Namecalcium bis(5-butylpyridine-2-carboxylate)
SMILESCCCCc1ccc(C(=O)[O-])nc1.CCCCc1ccc(C(=O)[O-])nc1.[Ca+2]
InChIInChI=1S/2C10H13NO2.Ca/c2*1-2-3-4-8-5-6-9(10(12)13)11-7-8;/h2*5-7H,2-4H2,1H3,(H,12,13);/q;;+2/p-2
InChIKeyXMRLUNALKLDUPT-UHFFFAOYSA-L
XLogP1.19
TPSA106.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of calcium bis(5-butylpyridine-2-carboxylate)?
The IUPAC name of calcium bis(5-butylpyridine-2-carboxylate) (CID 13022439) is calcium bis(5-butylpyridine-2-carboxylate).
What is the SMILES notation for calcium bis(5-butylpyridine-2-carboxylate)?
The canonical SMILES for calcium bis(5-butylpyridine-2-carboxylate) is CCCCc1ccc(C(=O)[O-])nc1.CCCCc1ccc(C(=O)[O-])nc1.[Ca+2].
What is the InChIKey of calcium bis(5-butylpyridine-2-carboxylate)?
The InChIKey is XMRLUNALKLDUPT-UHFFFAOYSA-L. The full InChI is InChI=1S/2C10H13NO2.Ca/c2*1-2-3-4-8-5-6-9(10(12)13)11-7-8;/h2*5-7H,2-4H2,1H3,(H,12,13);/q;;+2/p-2.
What are the key properties of calcium bis(5-butylpyridine-2-carboxylate)?
calcium bis(5-butylpyridine-2-carboxylate) has a molecular weight of 396.50 g/mol, XLogP of 1.19, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(5-butylpyridine-2-carboxylate) is sourced from PubChem (CID 13022439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).