zinc;bis(4-ethylbenzoate);bis(pyridine-3-carboxamide)

C30H30N4O6Zn — CID 139080764

IUPACzinc;bis(4-ethylbenzoate);bis(pyridine-3-carboxamide)
SMILESCCc1ccc(C(=O)[O-])cc1.CCc1ccc(C(=O)[O-])cc1.NC(=O)c1cccnc1.NC(=O)c1cccnc1.[Zn+2]
InChIInChI=1S/2C9H10O2.2C6H6N2O.Zn/c2*1-2-7-3-5-8(6-4-7)9(10)11;2*7-6(9)5-2-1-3-8-4-5;/h2*3-6H,2H2,1H3,(H,10,11);2*1-4H,(H2,7,9);/q;;;;+2/p-2
InChIKeyMVIXCHMFVXEHJM-UHFFFAOYSA-L
MW607.98 g/mol
LogP1.58
Rot. Bonds6

About zinc;bis(4-ethylbenzoate);bis(pyridine-3-carboxamide)

zinc;bis(4-ethylbenzoate);bis(pyridine-3-carboxamide) (PubChem CID 139080764) has the molecular formula C30H30N4O6Zn and a molecular weight of 607.98 g/mol. Its IUPAC name is zinc;bis(4-ethylbenzoate);bis(pyridine-3-carboxamide).

Molecular Properties

Compound Namezinc;bis(4-ethylbenzoate);bis(pyridine-3-carboxamide)
PubChem CID139080764
Molecular FormulaC30H30N4O6Zn
Molecular Weight607.98 g/mol
Exact Mass606.15
IUPAC Namezinc;bis(4-ethylbenzoate);bis(pyridine-3-carboxamide)
SMILESCCc1ccc(C(=O)[O-])cc1.CCc1ccc(C(=O)[O-])cc1.NC(=O)c1cccnc1.NC(=O)c1cccnc1.[Zn+2]
InChIInChI=1S/2C9H10O2.2C6H6N2O.Zn/c2*1-2-7-3-5-8(6-4-7)9(10)11;2*7-6(9)5-2-1-3-8-4-5;/h2*3-6H,2H2,1H3,(H,10,11);2*1-4H,(H2,7,9);/q;;;;+2/p-2
InChIKeyMVIXCHMFVXEHJM-UHFFFAOYSA-L
XLogP1.58
TPSA192.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.98
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-{3-[4-(Pyridin-2-yl)phenyl]propanamido}benzoic acid
CID 11566404
(4-methylphenyl)({[(E)-phenyl(pyridin-4-yl)methylidene]amino}oxy)methanone
CID 9665232
Sodium 5-pyridin-3-ylbenzo[h]isoquinoline-8-carboxylate
CID 137463998
2'-[(Pyridin-3-ylmethyl)carbamoyl]biphenyl-2-carboxylic acid
CID 759757
Methyl 4-[bis(pyridine-3-carbonylamino)methyl]benzoate
CID 2496100
(4-methylphenyl)({[(E)-phenyl(pyridin-3-yl)methylidene]amino}oxy)methanone
CID 9648103
5-(4-Carbamoylphenyl)pyridine-3-carboxylic acid
CID 155537215
2-[4-[4-(5-Carbamoyl-3-pyridinyl)phenyl]cyclohexyl]acetic acid
CID 57992122
4-[5-(Propan-2-ylcarbamoyl)-3-pyridinyl]benzoic acid
CID 152335714
methyl 4-[(E,4R)-2,4-dimethyl-5-oxo-1-(phenylmethoxycarbonylamino)-5-(pyridin-3-ylmethylamino)pent-2-enyl]benzoate
CID 5459546
methyl 4-[(E,4R)-4-methyl-5-[methyl(pyridin-3-ylmethyl)amino]-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate
CID 5459604
methyl 4-[(E,4R)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-yl-5-(pyridin-3-ylmethylamino)pent-2-enyl]benzoate
CID 5459606

Frequently Asked Questions

What is the IUPAC name of zinc;bis(4-ethylbenzoate);bis(pyridine-3-carboxamide)?
The IUPAC name of zinc;bis(4-ethylbenzoate);bis(pyridine-3-carboxamide) (CID 139080764) is zinc;bis(4-ethylbenzoate);bis(pyridine-3-carboxamide).
What is the SMILES notation for zinc;bis(4-ethylbenzoate);bis(pyridine-3-carboxamide)?
The canonical SMILES for zinc;bis(4-ethylbenzoate);bis(pyridine-3-carboxamide) is CCc1ccc(C(=O)[O-])cc1.CCc1ccc(C(=O)[O-])cc1.NC(=O)c1cccnc1.NC(=O)c1cccnc1.[Zn+2].
What is the InChIKey of zinc;bis(4-ethylbenzoate);bis(pyridine-3-carboxamide)?
The InChIKey is MVIXCHMFVXEHJM-UHFFFAOYSA-L. The full InChI is InChI=1S/2C9H10O2.2C6H6N2O.Zn/c2*1-2-7-3-5-8(6-4-7)9(10)11;2*7-6(9)5-2-1-3-8-4-5;/h2*3-6H,2H2,1H3,(H,10,11);2*1-4H,(H2,7,9);/q;;;;+2/p-2.
What are the key properties of zinc;bis(4-ethylbenzoate);bis(pyridine-3-carboxamide)?
zinc;bis(4-ethylbenzoate);bis(pyridine-3-carboxamide) has a molecular weight of 607.98 g/mol, XLogP of 1.58, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;bis(4-ethylbenzoate);bis(pyridine-3-carboxamide) is sourced from PubChem (CID 139080764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).