zinc 2-[[2-[[2-oxido-4-(2-piperidin-1-ylethoxy)phenyl]methylideneamino]phenyl]iminomethyl]-5-(2-piperidin-1-ylethoxy)phenolate

C34H40N4O4Zn — CID 24871929

IUPACzinc 2-[[2-[[2-oxido-4-(2-piperidin-1-ylethoxy)phenyl]methylideneamino]phenyl]iminomethyl]-5-(2-piperidin-1-ylethoxy)phenolate
SMILES[O-]c1cc(OCCN2CCCCC2)ccc1/C=N/c1ccccc1/N=C/c1ccc(OCCN2CCCCC2)cc1[O-].[Zn+2]
InChIInChI=1S/C34H42N4O4.Zn/c39-33-23-29(41-21-19-37-15-5-1-6-16-37)13-11-27(33)25-35-31-9-3-4-10-32(31)36-26-28-12-14-30(24-34(28)40)42-22-20-38-17-7-2-8-18-38;/h3-4,9-14,23-26,39-40H,1-2,5-8,15-22H2;/q;+2/p-2/b35-25+,36-26+;
InChIKeyWCBYAMSISYZHSZ-PLEGDBJFSA-L
MW634.11 g/mol
LogP5.06
Rot. Bonds12

About zinc 2-[[2-[[2-oxido-4-(2-piperidin-1-ylethoxy)phenyl]methylideneamino]phenyl]iminomethyl]-5-(2-piperidin-1-ylethoxy)phenolate

zinc 2-[[2-[[2-oxido-4-(2-piperidin-1-ylethoxy)phenyl]methylideneamino]phenyl]iminomethyl]-5-(2-piperidin-1-ylethoxy)phenolate (PubChem CID 24871929) has the molecular formula C34H40N4O4Zn and a molecular weight of 634.11 g/mol. Its IUPAC name is zinc 2-[[2-[[2-oxido-4-(2-piperidin-1-ylethoxy)phenyl]methylideneamino]phenyl]iminomethyl]-5-(2-piperidin-1-ylethoxy)phenolate.

Molecular Properties

Compound Namezinc 2-[[2-[[2-oxido-4-(2-piperidin-1-ylethoxy)phenyl]methylideneamino]phenyl]iminomethyl]-5-(2-piperidin-1-ylethoxy)phenolate
PubChem CID24871929
Molecular FormulaC34H40N4O4Zn
Molecular Weight634.11 g/mol
Exact Mass632.23
IUPAC Namezinc 2-[[2-[[2-oxido-4-(2-piperidin-1-ylethoxy)phenyl]methylideneamino]phenyl]iminomethyl]-5-(2-piperidin-1-ylethoxy)phenolate
SMILES[O-]c1cc(OCCN2CCCCC2)ccc1/C=N/c1ccccc1/N=C/c1ccc(OCCN2CCCCC2)cc1[O-].[Zn+2]
InChIInChI=1S/C34H42N4O4.Zn/c39-33-23-29(41-21-19-37-15-5-1-6-16-37)13-11-27(33)25-35-31-9-3-4-10-32(31)36-26-28-12-14-30(24-34(28)40)42-22-20-38-17-7-2-8-18-38;/h3-4,9-14,23-26,39-40H,1-2,5-8,15-22H2;/q;+2/p-2/b35-25+,36-26+;
InChIKeyWCBYAMSISYZHSZ-PLEGDBJFSA-L
XLogP5.06
TPSA95.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.11
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-phenylphenoxy)ethyl]piperidine
CID 58483683
[3-(2-piperidin-1-ylethoxy)phenyl]methylidenehydrazine
CID 168530376
1-[2-(3-phenylphenoxy)ethyl]piperidine
CID 58483782
1-[2-(3,4-dimethylphenoxy)ethyl]azepane
CID 82086608
N-[[4-(2-piperidin-1-ylethoxy)phenyl]methylidene]hydroxylamine
CID 20986071
2-[[(1R,2S)-2-[[2-hydroxy-4-(3-piperidin-1-ylpropoxy)phenyl]methylideneamino]-1,2-diphenylethyl]iminomethyl]-5-(3-piperidin-1-ylpropoxy)phenol
CID 137124069
(NZ)-N-[[4-(2-piperidin-1-ylethoxy)phenyl]methylidene]hydroxylamine;hydrochloride
CID 88520305
3-[2-(azocan-1-yl)ethoxy]benzoic acid
CID 43532593
2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyridine
CID 91805558
2-methoxy-3-[(E)-2-[2-nitro-5-(2-piperidin-1-ylethoxy)phenyl]ethenyl]quinoline
CID 11189704
4-methoxy-2-(2-piperidin-1-ylethoxy)benzaldehyde
CID 22685969
1-[2-(4-methoxyphenoxy)ethyl]azepane
CID 888209

Frequently Asked Questions

What is the IUPAC name of zinc 2-[[2-[[2-oxido-4-(2-piperidin-1-ylethoxy)phenyl]methylideneamino]phenyl]iminomethyl]-5-(2-piperidin-1-ylethoxy)phenolate?
The IUPAC name of zinc 2-[[2-[[2-oxido-4-(2-piperidin-1-ylethoxy)phenyl]methylideneamino]phenyl]iminomethyl]-5-(2-piperidin-1-ylethoxy)phenolate (CID 24871929) is zinc 2-[[2-[[2-oxido-4-(2-piperidin-1-ylethoxy)phenyl]methylideneamino]phenyl]iminomethyl]-5-(2-piperidin-1-ylethoxy)phenolate.
What is the SMILES notation for zinc 2-[[2-[[2-oxido-4-(2-piperidin-1-ylethoxy)phenyl]methylideneamino]phenyl]iminomethyl]-5-(2-piperidin-1-ylethoxy)phenolate?
The canonical SMILES for zinc 2-[[2-[[2-oxido-4-(2-piperidin-1-ylethoxy)phenyl]methylideneamino]phenyl]iminomethyl]-5-(2-piperidin-1-ylethoxy)phenolate is [O-]c1cc(OCCN2CCCCC2)ccc1/C=N/c1ccccc1/N=C/c1ccc(OCCN2CCCCC2)cc1[O-].[Zn+2].
What is the InChIKey of zinc 2-[[2-[[2-oxido-4-(2-piperidin-1-ylethoxy)phenyl]methylideneamino]phenyl]iminomethyl]-5-(2-piperidin-1-ylethoxy)phenolate?
The InChIKey is WCBYAMSISYZHSZ-PLEGDBJFSA-L. The full InChI is InChI=1S/C34H42N4O4.Zn/c39-33-23-29(41-21-19-37-15-5-1-6-16-37)13-11-27(33)25-35-31-9-3-4-10-32(31)36-26-28-12-14-30(24-34(28)40)42-22-20-38-17-7-2-8-18-38;/h3-4,9-14,23-26,39-40H,1-2,5-8,15-22H2;/q;+2/p-2/b35-25+,36-26+;.
What are the key properties of zinc 2-[[2-[[2-oxido-4-(2-piperidin-1-ylethoxy)phenyl]methylideneamino]phenyl]iminomethyl]-5-(2-piperidin-1-ylethoxy)phenolate?
zinc 2-[[2-[[2-oxido-4-(2-piperidin-1-ylethoxy)phenyl]methylideneamino]phenyl]iminomethyl]-5-(2-piperidin-1-ylethoxy)phenolate has a molecular weight of 634.11 g/mol, XLogP of 5.06, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for zinc 2-[[2-[[2-oxido-4-(2-piperidin-1-ylethoxy)phenyl]methylideneamino]phenyl]iminomethyl]-5-(2-piperidin-1-ylethoxy)phenolate is sourced from PubChem (CID 24871929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).