zinc;bis(2-carboxyphenolate);3-(1-methylpyrrolidin-2-yl)pyridine

C24H24N2O6Zn — CID 54697498

IUPACzinc;bis(2-carboxyphenolate);3-(1-methylpyrrolidin-2-yl)pyridine
SMILESCN1CCCC1c1cccnc1.O=C(O)c1ccccc1[O-].O=C(O)c1ccccc1[O-].[Zn+2]
InChIInChI=1S/C10H14N2.2C7H6O3.Zn/c1-12-7-3-5-10(12)9-4-2-6-11-8-9;2*8-6-4-2-1-3-5(6)7(9)10;/h2,4,6,8,10H,3,5,7H2,1H3;2*1-4,8H,(H,9,10);/q;;;+2/p-2
InChIKeyZSHLNUSDCXMDQM-UHFFFAOYSA-L
MW501.85 g/mol
LogP2.76
Rot. Bonds3

About zinc;bis(2-carboxyphenolate);3-(1-methylpyrrolidin-2-yl)pyridine

zinc;bis(2-carboxyphenolate);3-(1-methylpyrrolidin-2-yl)pyridine (PubChem CID 54697498) has the molecular formula C24H24N2O6Zn and a molecular weight of 501.85 g/mol. Its IUPAC name is zinc;bis(2-carboxyphenolate);3-(1-methylpyrrolidin-2-yl)pyridine.

Molecular Properties

Compound Namezinc;bis(2-carboxyphenolate);3-(1-methylpyrrolidin-2-yl)pyridine
PubChem CID54697498
Molecular FormulaC24H24N2O6Zn
Molecular Weight501.85 g/mol
Exact Mass500.09
IUPAC Namezinc;bis(2-carboxyphenolate);3-(1-methylpyrrolidin-2-yl)pyridine
SMILESCN1CCCC1c1cccnc1.O=C(O)c1ccccc1[O-].O=C(O)c1ccccc1[O-].[Zn+2]
InChIInChI=1S/C10H14N2.2C7H6O3.Zn/c1-12-7-3-5-10(12)9-4-2-6-11-8-9;2*8-6-4-2-1-3-5(6)7(9)10;/h2,4,6,8,10H,3,5,7H2,1H3;2*1-4,8H,(H,9,10);/q;;;+2/p-2
InChIKeyZSHLNUSDCXMDQM-UHFFFAOYSA-L
XLogP2.76
TPSA136.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.85
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 zinc;bis(2-carboxyphenolate);3-(1-methylpyrrolidin-2-yl)pyridine?
The IUPAC name of zinc;bis(2-carboxyphenolate);3-(1-methylpyrrolidin-2-yl)pyridine (CID 54697498) is zinc;bis(2-carboxyphenolate);3-(1-methylpyrrolidin-2-yl)pyridine.
What is the SMILES notation for zinc;bis(2-carboxyphenolate);3-(1-methylpyrrolidin-2-yl)pyridine?
The canonical SMILES for zinc;bis(2-carboxyphenolate);3-(1-methylpyrrolidin-2-yl)pyridine is CN1CCCC1c1cccnc1.O=C(O)c1ccccc1[O-].O=C(O)c1ccccc1[O-].[Zn+2].
What is the InChIKey of zinc;bis(2-carboxyphenolate);3-(1-methylpyrrolidin-2-yl)pyridine?
The InChIKey is ZSHLNUSDCXMDQM-UHFFFAOYSA-L. The full InChI is InChI=1S/C10H14N2.2C7H6O3.Zn/c1-12-7-3-5-10(12)9-4-2-6-11-8-9;2*8-6-4-2-1-3-5(6)7(9)10;/h2,4,6,8,10H,3,5,7H2,1H3;2*1-4,8H,(H,9,10);/q;;;+2/p-2.
What are the key properties of zinc;bis(2-carboxyphenolate);3-(1-methylpyrrolidin-2-yl)pyridine?
zinc;bis(2-carboxyphenolate);3-(1-methylpyrrolidin-2-yl)pyridine has a molecular weight of 501.85 g/mol, XLogP of 2.76, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;bis(2-carboxyphenolate);3-(1-methylpyrrolidin-2-yl)pyridine is sourced from PubChem (CID 54697498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).