trizinc;bis(2-[(E)-2-[(E)-(2-oxidophenyl)methylideneamino]oxyethoxyiminomethyl]phenolate);diacetate

C36H34N4O12Zn3 — CID 139130496

IUPACtrizinc;bis(2-[(E)-2-[(E)-(2-oxidophenyl)methylideneamino]oxyethoxyiminomethyl]phenolate);diacetate
SMILESCC(=O)[O-].CC(=O)[O-].[O-]c1ccccc1/C=N/OCCO/N=C/c1ccccc1[O-].[O-]c1ccccc1/C=N/OCCO/N=C/c1ccccc1[O-].[Zn+2].[Zn+2].[Zn+2]
InChIInChI=1S/2C16H16N2O4.2C2H4O2.3Zn/c2*19-15-7-3-1-5-13(15)11-17-21-9-10-22-18-12-14-6-2-4-8-16(14)20;2*1-2(3)4;;;/h2*1-8,11-12,19-20H,9-10H2;2*1H3,(H,3,4);;;/q;;;;3*+2/p-6/b2*17-11+,18-12+;;;;;
InChIKeyRRTAPGSMVQFICB-RTPTWWPESA-H
MW910.85 g/mol
LogP-0.03
Rot. Bonds14

About trizinc;bis(2-[(E)-2-[(E)-(2-oxidophenyl)methylideneamino]oxyethoxyiminomethyl]phenolate);diacetate

trizinc;bis(2-[(E)-2-[(E)-(2-oxidophenyl)methylideneamino]oxyethoxyiminomethyl]phenolate);diacetate (PubChem CID 139130496) has the molecular formula C36H34N4O12Zn3 and a molecular weight of 910.85 g/mol. Its IUPAC name is trizinc;bis(2-[(E)-2-[(E)-(2-oxidophenyl)methylideneamino]oxyethoxyiminomethyl]phenolate);diacetate.

Molecular Properties

Compound Nametrizinc;bis(2-[(E)-2-[(E)-(2-oxidophenyl)methylideneamino]oxyethoxyiminomethyl]phenolate);diacetate
PubChem CID139130496
Molecular FormulaC36H34N4O12Zn3
Molecular Weight910.85 g/mol
Exact Mass906.00
IUPAC Nametrizinc;bis(2-[(E)-2-[(E)-(2-oxidophenyl)methylideneamino]oxyethoxyiminomethyl]phenolate);diacetate
SMILESCC(=O)[O-].CC(=O)[O-].[O-]c1ccccc1/C=N/OCCO/N=C/c1ccccc1[O-].[O-]c1ccccc1/C=N/OCCO/N=C/c1ccccc1[O-].[Zn+2].[Zn+2].[Zn+2]
InChIInChI=1S/2C16H16N2O4.2C2H4O2.3Zn/c2*19-15-7-3-1-5-13(15)11-17-21-9-10-22-18-12-14-6-2-4-8-16(14)20;2*1-2(3)4;;;/h2*1-8,11-12,19-20H,9-10H2;2*1H3,(H,3,4);;;/q;;;;3*+2/p-6/b2*17-11+,18-12+;;;;;
InChIKeyRRTAPGSMVQFICB-RTPTWWPESA-H
XLogP-0.03
TPSA258.86 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500910.85
LogP ≤ 5-0.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze trizinc;bis(2-[(E)-2-[(E)-(2-oxidophenyl)methylideneamino]oxyethoxyiminomethyl]phenolate);diacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

trizinc;bis(2-[3-[(2-oxidophenyl)methylideneamino]propyliminomethyl]phenolate);diacetate
CID 139058151
dizinc;3,6-bis[(E)-2-[(E)-(2-oxido-3-prop-2-enoxyphenyl)methylideneamino]oxyethoxyiminomethyl]benzene-1,2-diolate;chloroform;lanthanum(3+);triacetate
CID 139131771
3,6-bis[(E)-2-[(E)-(2-hydroxyphenyl)methylideneamino]oxyethoxyiminomethyl]benzene-1,2-diol
CID 139118549
potassium;chloroplatinum(1+);(2S)-4-methyl-2-[(2-oxidophenyl)methylideneamino]pentanoate
CID 57341344
dicopper;bis(5-(diethylamino)-2-[(E)-2-oxidoethoxyiminomethyl]phenolate);propan-2-one
CID 139075199
3-[(E)-2-[(E)-[2,3-dihydroxy-4-[(E)-2-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]oxyethoxyiminomethyl]phenyl]methylideneamino]oxyethoxyiminomethyl]-6-[(E)-2-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]oxyethoxyiminomethyl]benzene-1,2-diol
CID 177489215
2-ethoxy-6-[(E)-2-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]oxyethoxyiminomethyl]phenol
CID 139177834
2-(2-carboxypropan-2-yliminomethyl)phenolate
CID 132595752
zinc;bis(1H-imidazole);2-[(2-oxidophenyl)methylideneamino]acetate
CID 139063984
hexakis(iron(3+));hexakis(2-[[2-[(2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate);5-[3,6,7,10,11-pentakis(4-carboxylatobutoxy)triphenylen-2-yl]oxypentanoate
CID 54597793
potassium;chloroplatinum(1+);(2S)-3-hydroxy-2-[(2-oxidophenyl)methylideneamino]propanoate
CID 57341342
manganese(3+);2-[2-[(2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate
CID 6711806

Frequently Asked Questions

What is the IUPAC name of trizinc;bis(2-[(E)-2-[(E)-(2-oxidophenyl)methylideneamino]oxyethoxyiminomethyl]phenolate);diacetate?
The IUPAC name of trizinc;bis(2-[(E)-2-[(E)-(2-oxidophenyl)methylideneamino]oxyethoxyiminomethyl]phenolate);diacetate (CID 139130496) is trizinc;bis(2-[(E)-2-[(E)-(2-oxidophenyl)methylideneamino]oxyethoxyiminomethyl]phenolate);diacetate.
What is the SMILES notation for trizinc;bis(2-[(E)-2-[(E)-(2-oxidophenyl)methylideneamino]oxyethoxyiminomethyl]phenolate);diacetate?
The canonical SMILES for trizinc;bis(2-[(E)-2-[(E)-(2-oxidophenyl)methylideneamino]oxyethoxyiminomethyl]phenolate);diacetate is CC(=O)[O-].CC(=O)[O-].[O-]c1ccccc1/C=N/OCCO/N=C/c1ccccc1[O-].[O-]c1ccccc1/C=N/OCCO/N=C/c1ccccc1[O-].[Zn+2].[Zn+2].[Zn+2].
What is the InChIKey of trizinc;bis(2-[(E)-2-[(E)-(2-oxidophenyl)methylideneamino]oxyethoxyiminomethyl]phenolate);diacetate?
The InChIKey is RRTAPGSMVQFICB-RTPTWWPESA-H. The full InChI is InChI=1S/2C16H16N2O4.2C2H4O2.3Zn/c2*19-15-7-3-1-5-13(15)11-17-21-9-10-22-18-12-14-6-2-4-8-16(14)20;2*1-2(3)4;;;/h2*1-8,11-12,19-20H,9-10H2;2*1H3,(H,3,4);;;/q;;;;3*+2/p-6/b2*17-11+,18-12+;;;;;.
What are the key properties of trizinc;bis(2-[(E)-2-[(E)-(2-oxidophenyl)methylideneamino]oxyethoxyiminomethyl]phenolate);diacetate?
trizinc;bis(2-[(E)-2-[(E)-(2-oxidophenyl)methylideneamino]oxyethoxyiminomethyl]phenolate);diacetate has a molecular weight of 910.85 g/mol, XLogP of -0.03, 14 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for trizinc;bis(2-[(E)-2-[(E)-(2-oxidophenyl)methylideneamino]oxyethoxyiminomethyl]phenolate);diacetate is sourced from PubChem (CID 139130496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).