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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Related Compounds

bis(2-hydroxybenzoate);manganese(2+);methanol;tetrakis(nickel(2+));tetrakis(2-[3-[(2-oxidophenyl)methylideneamino]propyliminomethyl]phenolate)
CID 139142090
copper 2-[4-[(2-oxidophenyl)methylideneamino]butyliminomethyl]phenolate
CID 139055616
bis(N,N-dimethylformamide);bis(iron(3+));bis(2-[3-[(2-oxidophenyl)methylideneamino]propyliminomethyl]phenolate);dihydroxide
CID 139076139
manganese(3+);2-[2-[(2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate
CID 6711806
trizinc;bis(2-[(E)-2-[(E)-(2-oxidophenyl)methylideneamino]oxyethoxyiminomethyl]phenolate);diacetate
CID 139130496
sodium 2-(propyliminomethyl)phenolate
CID 102119842
zinc;bis(1H-imidazole);2-[(2-oxidophenyl)methylideneamino]acetate
CID 139063984
chloroform;bis(nickel(2+));bis(2-[2-[(2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate)
CID 139067410
2-[(5-bromo-2-oxidophenyl)methylideneamino]acetate;2-[2-[(2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate;tris(oxygen(2-));bis(vanadium)
CID 139127946
manganese(3+);2-[2-[(2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate;isothiocyanate
CID 139074438
hexakis(manganese(3+));tetrakis(oxido(dioxo)vanadium);hexakis(2-[2-[(2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate);diperchlorate;octahydrate
CID 139261434
chromium(3+);2-[3-[diethoxy(methyl)silyl]propyliminomethyl]phenol;2-(3-triethoxysilylpropyliminomethyl)phenol;triacetate
CID 158818578

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).