zinc;2-tert-butyl-6-[[3-[(3-tert-butyl-2-oxidophenyl)methylideneamino]-1-methylpyridin-1-ium-4-yl]iminomethyl]phenolate;methanol;iodide

C30H40IN3O4Zn — CID 139043421

IUPACzinc;2-tert-butyl-6-[[3-[(3-tert-butyl-2-oxidophenyl)methylideneamino]-1-methylpyridin-1-ium-4-yl]iminomethyl]phenolate;methanol;iodide
SMILESCO.CO.C[n+]1ccc(/N=C/c2cccc(C(C)(C)C)c2[O-])c(/N=C/c2cccc(C(C)(C)C)c2[O-])c1.[I-].[Zn+2]
InChIInChI=1S/C28H33N3O2.2CH4O.HI.Zn/c1-27(2,3)21-12-8-10-19(25(21)32)16-29-23-14-15-31(7)18-24(23)30-17-20-11-9-13-22(26(20)33)28(4,5)6;2*1-2;;/h8-18,33H,1-7H3;2*2H,1H3;1H;/q;;;;+2/p-2/b30-17+;;;;
InChIKeyIYXGOUSPKMULGU-YFUBHBMBSA-L
MW698.96 g/mol
LogP0.97
Rot. Bonds4

About zinc;2-tert-butyl-6-[[3-[(3-tert-butyl-2-oxidophenyl)methylideneamino]-1-methylpyridin-1-ium-4-yl]iminomethyl]phenolate;methanol;iodide

zinc;2-tert-butyl-6-[[3-[(3-tert-butyl-2-oxidophenyl)methylideneamino]-1-methylpyridin-1-ium-4-yl]iminomethyl]phenolate;methanol;iodide (PubChem CID 139043421) has the molecular formula C30H40IN3O4Zn and a molecular weight of 698.96 g/mol. Its IUPAC name is zinc;2-tert-butyl-6-[[3-[(3-tert-butyl-2-oxidophenyl)methylideneamino]-1-methylpyridin-1-ium-4-yl]iminomethyl]phenolate;methanol;iodide.

Molecular Properties

Compound Namezinc;2-tert-butyl-6-[[3-[(3-tert-butyl-2-oxidophenyl)methylideneamino]-1-methylpyridin-1-ium-4-yl]iminomethyl]phenolate;methanol;iodide
PubChem CID139043421
Molecular FormulaC30H40IN3O4Zn
Molecular Weight698.96 g/mol
Exact Mass697.14
IUPAC Namezinc;2-tert-butyl-6-[[3-[(3-tert-butyl-2-oxidophenyl)methylideneamino]-1-methylpyridin-1-ium-4-yl]iminomethyl]phenolate;methanol;iodide
SMILESCO.CO.C[n+]1ccc(/N=C/c2cccc(C(C)(C)C)c2[O-])c(/N=C/c2cccc(C(C)(C)C)c2[O-])c1.[I-].[Zn+2]
InChIInChI=1S/C28H33N3O2.2CH4O.HI.Zn/c1-27(2,3)21-12-8-10-19(25(21)32)16-29-23-14-15-31(7)18-24(23)30-17-20-11-9-13-22(26(20)33)28(4,5)6;2*1-2;;/h8-18,33H,1-7H3;2*2H,1H3;1H;/q;;;;+2/p-2/b30-17+;;;;
InChIKeyIYXGOUSPKMULGU-YFUBHBMBSA-L
XLogP0.97
TPSA115.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500698.96
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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
{2,2'-[Pyridine-3,4-diylbis(nitrilomethylidyne)]diphenolato}zinc(II)
CID 139077636
(salen)Zn(py)
CID 139128919
ZINC;2-[[2-[(2-oxido-3-phenylphenyl)methylideneamino]phenyl]iminomethyl]-6-phenylphenolate;pyridine
CID 139159422
2-Tert-butyl-6-[[(3-tert-butyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;molybdenum;bis(oxygen(2-))
CID 139161572
2-Tert-butyl-6-[[(3-tert-butyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;bis(oxygen(2-));tungsten
CID 139161573
Bis(oxygen(2-));2-phenyl-6-(pyridin-2-ylmethyliminomethyl)phenolate;vanadium
CID 139164403
2,4-Ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;manganese(3+);methanol;methanolate
CID 139167409
ZINC;4-dodecyl-2-[[2-[(5-dodecyl-3-methyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]-6-methylphenolate;pyridine
CID 139181440
zinc;2,6-dimethylphenolate;[(Z)-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-yl]-(pyridin-2-ylmethyl)azanide
CID 168305777
2,4-Ditert-butyl-6-[[[3-tert-butyl-5-(dimethylamino)-2-oxidophenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;methanol;nickel(3+);perchlorate
CID 168343905

Frequently Asked Questions

What is the IUPAC name of zinc;2-tert-butyl-6-[[3-[(3-tert-butyl-2-oxidophenyl)methylideneamino]-1-methylpyridin-1-ium-4-yl]iminomethyl]phenolate;methanol;iodide?
The IUPAC name of zinc;2-tert-butyl-6-[[3-[(3-tert-butyl-2-oxidophenyl)methylideneamino]-1-methylpyridin-1-ium-4-yl]iminomethyl]phenolate;methanol;iodide (CID 139043421) is zinc;2-tert-butyl-6-[[3-[(3-tert-butyl-2-oxidophenyl)methylideneamino]-1-methylpyridin-1-ium-4-yl]iminomethyl]phenolate;methanol;iodide.
What is the SMILES notation for zinc;2-tert-butyl-6-[[3-[(3-tert-butyl-2-oxidophenyl)methylideneamino]-1-methylpyridin-1-ium-4-yl]iminomethyl]phenolate;methanol;iodide?
The canonical SMILES for zinc;2-tert-butyl-6-[[3-[(3-tert-butyl-2-oxidophenyl)methylideneamino]-1-methylpyridin-1-ium-4-yl]iminomethyl]phenolate;methanol;iodide is CO.CO.C[n+]1ccc(/N=C/c2cccc(C(C)(C)C)c2[O-])c(/N=C/c2cccc(C(C)(C)C)c2[O-])c1.[I-].[Zn+2].
What is the InChIKey of zinc;2-tert-butyl-6-[[3-[(3-tert-butyl-2-oxidophenyl)methylideneamino]-1-methylpyridin-1-ium-4-yl]iminomethyl]phenolate;methanol;iodide?
The InChIKey is IYXGOUSPKMULGU-YFUBHBMBSA-L. The full InChI is InChI=1S/C28H33N3O2.2CH4O.HI.Zn/c1-27(2,3)21-12-8-10-19(25(21)32)16-29-23-14-15-31(7)18-24(23)30-17-20-11-9-13-22(26(20)33)28(4,5)6;2*1-2;;/h8-18,33H,1-7H3;2*2H,1H3;1H;/q;;;;+2/p-2/b30-17+;;;;.
What are the key properties of zinc;2-tert-butyl-6-[[3-[(3-tert-butyl-2-oxidophenyl)methylideneamino]-1-methylpyridin-1-ium-4-yl]iminomethyl]phenolate;methanol;iodide?
zinc;2-tert-butyl-6-[[3-[(3-tert-butyl-2-oxidophenyl)methylideneamino]-1-methylpyridin-1-ium-4-yl]iminomethyl]phenolate;methanol;iodide has a molecular weight of 698.96 g/mol, XLogP of 0.97, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;2-tert-butyl-6-[[3-[(3-tert-butyl-2-oxidophenyl)methylideneamino]-1-methylpyridin-1-ium-4-yl]iminomethyl]phenolate;methanol;iodide is sourced from PubChem (CID 139043421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).