zinc;4-dodecyl-2-[[2-[(5-dodecyl-3-methyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]-6-methylphenolate;pyridine

C51H71N3O2Zn — CID 139181440

IUPACzinc;4-dodecyl-2-[[2-[(5-dodecyl-3-methyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]-6-methylphenolate;pyridine
SMILESCCCCCCCCCCCCc1cc(C)c([O-])c(/C=N/c2ccccc2/N=C/c2cc(CCCCCCCCCCCC)cc(C)c2[O-])c1.[Zn+2].c1ccncc1
InChIInChI=1S/C46H68N2O2.C5H5N.Zn/c1-5-7-9-11-13-15-17-19-21-23-27-39-31-37(3)45(49)41(33-39)35-47-43-29-25-26-30-44(43)48-36-42-34-40(32-38(4)46(42)50)28-24-22-20-18-16-14-12-10-8-6-2;1-2-4-6-5-3-1;/h25-26,29-36,49-50H,5-24,27-28H2,1-4H3;1-5H;/q;;+2/p-2/b47-35+,48-36+;;
InChIKeyAOWOZUNRHQKXLT-AIFAXODGSA-L
MW823.54 g/mol
LogP13.96
Rot. Bonds26

About zinc;4-dodecyl-2-[[2-[(5-dodecyl-3-methyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]-6-methylphenolate;pyridine

zinc;4-dodecyl-2-[[2-[(5-dodecyl-3-methyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]-6-methylphenolate;pyridine (PubChem CID 139181440) has the molecular formula C51H71N3O2Zn and a molecular weight of 823.54 g/mol. Its IUPAC name is zinc;4-dodecyl-2-[[2-[(5-dodecyl-3-methyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]-6-methylphenolate;pyridine.

Molecular Properties

Compound Namezinc;4-dodecyl-2-[[2-[(5-dodecyl-3-methyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]-6-methylphenolate;pyridine
PubChem CID139181440
Molecular FormulaC51H71N3O2Zn
Molecular Weight823.54 g/mol
Exact Mass821.48
IUPAC Namezinc;4-dodecyl-2-[[2-[(5-dodecyl-3-methyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]-6-methylphenolate;pyridine
SMILESCCCCCCCCCCCCc1cc(C)c([O-])c(/C=N/c2ccccc2/N=C/c2cc(CCCCCCCCCCCC)cc(C)c2[O-])c1.[Zn+2].c1ccncc1
InChIInChI=1S/C46H68N2O2.C5H5N.Zn/c1-5-7-9-11-13-15-17-19-21-23-27-39-31-37(3)45(49)41(33-39)35-47-43-29-25-26-30-44(43)48-36-42-34-40(32-38(4)46(42)50)28-24-22-20-18-16-14-12-10-8-6-2;1-2-4-6-5-3-1;/h25-26,29-36,49-50H,5-24,27-28H2,1-4H3;1-5H;/q;;+2/p-2/b47-35+,48-36+;;
InChIKeyAOWOZUNRHQKXLT-AIFAXODGSA-L
XLogP13.96
TPSA83.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.54
LogP ≤ 513.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

ZINC;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate;quinoline
CID 139038761
2-[[(3,5-Dimethyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4,6-dimethylphenolate;bis(propan-2-olate);zirconium(4+)
CID 139039284
2,4-Ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;bis(propan-2-olate);zirconium(4+)
CID 139039285
2,4-Ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;hafnium(4+);bis(propan-2-olate)
CID 139039286
ZINC;2-tert-butyl-6-[[3-[(3-tert-butyl-2-oxidophenyl)methylideneamino]-1-methylpyridin-1-ium-4-yl]iminomethyl]phenolate;methanol;iodide
CID 139043421
Cobalt(3+);2-[2-[(2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate;bis(pyridine);tetraphenylboranuide
CID 139057499
Nitrato[1-(2-pyridylmethyliminomethyl)naphthalen-2-olato]zinc(II)
CID 139067441
[2,2'-{1,2-Phenylenebis(nitrilomethylylidyne)}diphenolato-kappa^4^O,N,N',O'](pyridine-kappaN)zinc(II)
CID 139072073
1385 MS4 [Co(salophen)(py)2]ClO4
CID 139076984
{2,2'-[Pyridine-3,4-diylbis(nitrilomethylidyne)]diphenolato}zinc(II)
CID 139077636
Bis(4-aminopyridine){2,2'-[1,2-phenylenebis(nitrilomethanylylidene)]diphenolato}cobalt(III) nitrate
CID 139085988
[Ti{(2-C5H4N)CH2N{2-O-3,5-C6H3(t-Bu)2}2}(NMe2)2]
CID 139096121

Frequently Asked Questions

What is the IUPAC name of zinc;4-dodecyl-2-[[2-[(5-dodecyl-3-methyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]-6-methylphenolate;pyridine?
The IUPAC name of zinc;4-dodecyl-2-[[2-[(5-dodecyl-3-methyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]-6-methylphenolate;pyridine (CID 139181440) is zinc;4-dodecyl-2-[[2-[(5-dodecyl-3-methyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]-6-methylphenolate;pyridine.
What is the SMILES notation for zinc;4-dodecyl-2-[[2-[(5-dodecyl-3-methyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]-6-methylphenolate;pyridine?
The canonical SMILES for zinc;4-dodecyl-2-[[2-[(5-dodecyl-3-methyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]-6-methylphenolate;pyridine is CCCCCCCCCCCCc1cc(C)c([O-])c(/C=N/c2ccccc2/N=C/c2cc(CCCCCCCCCCCC)cc(C)c2[O-])c1.[Zn+2].c1ccncc1.
What is the InChIKey of zinc;4-dodecyl-2-[[2-[(5-dodecyl-3-methyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]-6-methylphenolate;pyridine?
The InChIKey is AOWOZUNRHQKXLT-AIFAXODGSA-L. The full InChI is InChI=1S/C46H68N2O2.C5H5N.Zn/c1-5-7-9-11-13-15-17-19-21-23-27-39-31-37(3)45(49)41(33-39)35-47-43-29-25-26-30-44(43)48-36-42-34-40(32-38(4)46(42)50)28-24-22-20-18-16-14-12-10-8-6-2;1-2-4-6-5-3-1;/h25-26,29-36,49-50H,5-24,27-28H2,1-4H3;1-5H;/q;;+2/p-2/b47-35+,48-36+;;.
What are the key properties of zinc;4-dodecyl-2-[[2-[(5-dodecyl-3-methyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]-6-methylphenolate;pyridine?
zinc;4-dodecyl-2-[[2-[(5-dodecyl-3-methyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]-6-methylphenolate;pyridine has a molecular weight of 823.54 g/mol, XLogP of 13.96, 26 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;4-dodecyl-2-[[2-[(5-dodecyl-3-methyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]-6-methylphenolate;pyridine is sourced from PubChem (CID 139181440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).