trizinc;bis(2-[3-[(2-oxidophenyl)methylideneamino]propyliminomethyl]phenolate);diacetate

C38H38N4O8Zn3 — CID 139058151

IUPACtrizinc;bis(2-[3-[(2-oxidophenyl)methylideneamino]propyliminomethyl]phenolate);diacetate
SMILESCC(=O)[O-].CC(=O)[O-].[O-]c1ccccc1/C=N/CCC/N=C/c1ccccc1[O-].[O-]c1ccccc1/C=N/CCC/N=C/c1ccccc1[O-].[Zn+2].[Zn+2].[Zn+2]
InChIInChI=1S/2C17H18N2O2.2C2H4O2.3Zn/c2*20-16-8-3-1-6-14(16)12-18-10-5-11-19-13-15-7-2-4-9-17(15)21;2*1-2(3)4;;;/h2*1-4,6-9,12-13,20-21H,5,10-11H2;2*1H3,(H,3,4);;;/q;;;;3*+2/p-6/b2*18-12+,19-13+;;;;;
InChIKeyYFLJSVFSRKMGOR-FOWFEXJWSA-H
MW874.91 g/mol
LogP1.03
Rot. Bonds12

About trizinc;bis(2-[3-[(2-oxidophenyl)methylideneamino]propyliminomethyl]phenolate);diacetate

trizinc;bis(2-[3-[(2-oxidophenyl)methylideneamino]propyliminomethyl]phenolate);diacetate (PubChem CID 139058151) has the molecular formula C38H38N4O8Zn3 and a molecular weight of 874.91 g/mol. Its IUPAC name is trizinc;bis(2-[3-[(2-oxidophenyl)methylideneamino]propyliminomethyl]phenolate);diacetate.

Molecular Properties

Compound Nametrizinc;bis(2-[3-[(2-oxidophenyl)methylideneamino]propyliminomethyl]phenolate);diacetate
PubChem CID139058151
Molecular FormulaC38H38N4O8Zn3
Molecular Weight874.91 g/mol
Exact Mass870.06
IUPAC Nametrizinc;bis(2-[3-[(2-oxidophenyl)methylideneamino]propyliminomethyl]phenolate);diacetate
SMILESCC(=O)[O-].CC(=O)[O-].[O-]c1ccccc1/C=N/CCC/N=C/c1ccccc1[O-].[O-]c1ccccc1/C=N/CCC/N=C/c1ccccc1[O-].[Zn+2].[Zn+2].[Zn+2]
InChIInChI=1S/2C17H18N2O2.2C2H4O2.3Zn/c2*20-16-8-3-1-6-14(16)12-18-10-5-11-19-13-15-7-2-4-9-17(15)21;2*1-2(3)4;;;/h2*1-4,6-9,12-13,20-21H,5,10-11H2;2*1H3,(H,3,4);;;/q;;;;3*+2/p-6/b2*18-12+,19-13+;;;;;
InChIKeyYFLJSVFSRKMGOR-FOWFEXJWSA-H
XLogP1.03
TPSA221.94 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500874.91
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trizinc;bis(2-[3-[(2-oxidophenyl)methylideneamino]propyliminomethyl]phenolate);diacetate?
The IUPAC name of trizinc;bis(2-[3-[(2-oxidophenyl)methylideneamino]propyliminomethyl]phenolate);diacetate (CID 139058151) is trizinc;bis(2-[3-[(2-oxidophenyl)methylideneamino]propyliminomethyl]phenolate);diacetate.
What is the SMILES notation for trizinc;bis(2-[3-[(2-oxidophenyl)methylideneamino]propyliminomethyl]phenolate);diacetate?
The canonical SMILES for trizinc;bis(2-[3-[(2-oxidophenyl)methylideneamino]propyliminomethyl]phenolate);diacetate is CC(=O)[O-].CC(=O)[O-].[O-]c1ccccc1/C=N/CCC/N=C/c1ccccc1[O-].[O-]c1ccccc1/C=N/CCC/N=C/c1ccccc1[O-].[Zn+2].[Zn+2].[Zn+2].
What is the InChIKey of trizinc;bis(2-[3-[(2-oxidophenyl)methylideneamino]propyliminomethyl]phenolate);diacetate?
The InChIKey is YFLJSVFSRKMGOR-FOWFEXJWSA-H. The full InChI is InChI=1S/2C17H18N2O2.2C2H4O2.3Zn/c2*20-16-8-3-1-6-14(16)12-18-10-5-11-19-13-15-7-2-4-9-17(15)21;2*1-2(3)4;;;/h2*1-4,6-9,12-13,20-21H,5,10-11H2;2*1H3,(H,3,4);;;/q;;;;3*+2/p-6/b2*18-12+,19-13+;;;;;.
What are the key properties of trizinc;bis(2-[3-[(2-oxidophenyl)methylideneamino]propyliminomethyl]phenolate);diacetate?
trizinc;bis(2-[3-[(2-oxidophenyl)methylideneamino]propyliminomethyl]phenolate);diacetate has a molecular weight of 874.91 g/mol, XLogP of 1.03, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for trizinc;bis(2-[3-[(2-oxidophenyl)methylideneamino]propyliminomethyl]phenolate);diacetate is sourced from PubChem (CID 139058151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).