2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methylphenol;phosphoric acid;zinc

C33H37N6O5PZn2 — CID 58856884

IUPAC2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methylphenol;phosphoric acid;zinc
SMILESCc1cc(CN(Cc2ccccn2)Cc2ccccn2)c(O)c(CN(Cc2ccccn2)Cc2ccccn2)c1.O=P(O)(O)O.[Zn].[Zn]
InChIInChI=1S/C33H34N6O.H3O4P.2Zn/c1-26-18-27(20-38(22-29-10-2-6-14-34-29)23-30-11-3-7-15-35-30)33(40)28(19-26)21-39(24-31-12-4-8-16-36-31)25-32-13-5-9-17-37-32;1-5(2,3)4;;/h2-19,40H,20-25H2,1H3;(H3,1,2,3,4);;
InChIKeyAVWWQRPQMHYKAK-UHFFFAOYSA-N
MW759.45 g/mol
LogP4.75
Rot. Bonds12

About 2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methylphenol;phosphoric acid;zinc

2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methylphenol;phosphoric acid;zinc (PubChem CID 58856884) has the molecular formula C33H37N6O5PZn2 and a molecular weight of 759.45 g/mol. Its IUPAC name is 2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methylphenol;phosphoric acid;zinc.

Molecular Properties

Compound Name2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methylphenol;phosphoric acid;zinc
PubChem CID58856884
Molecular FormulaC33H37N6O5PZn2
Molecular Weight759.45 g/mol
Exact Mass756.11
IUPAC Name2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methylphenol;phosphoric acid;zinc
SMILESCc1cc(CN(Cc2ccccn2)Cc2ccccn2)c(O)c(CN(Cc2ccccn2)Cc2ccccn2)c1.O=P(O)(O)O.[Zn].[Zn]
InChIInChI=1S/C33H34N6O.H3O4P.2Zn/c1-26-18-27(20-38(22-29-10-2-6-14-34-29)23-30-11-3-7-15-35-30)33(40)28(19-26)21-39(24-31-12-4-8-16-36-31)25-32-13-5-9-17-37-32;1-5(2,3)4;;/h2-19,40H,20-25H2,1H3;(H3,1,2,3,4);;
InChIKeyAVWWQRPQMHYKAK-UHFFFAOYSA-N
XLogP4.75
TPSA156.03 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500759.45
LogP ≤ 54.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

Dizinc;2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;trifluoromethanesulfonate;diacetate
CID 168335209
Dicopper;bis(2-[[bis(pyridin-2-ylmethyl)amino]methyl]phenolate);diperchlorate
CID 139057719
(mu-Acetato-kappa^2^O:O')[mu-2,6-bis({bis[(pyridin-2-yl-kappaN)methyl]amino-kappaN}methyl)-4-methylphenolato-kappa^2^O:O](methanol-kappaO)dizinc bis(perchlorate)
CID 139086488
Benzene;tetrakis(2-[[4,7-bis[[3-(2,2-dimethylpropyl)-5-methyl-2-oxidophenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-6-(2,2-dimethylpropyl)-4-methylphenolate);tetrakis(1-oxidopyridin-1-ium);tetrakis(oxygen(2-));uranium
CID 139123341
Bis(2-[[2-[bis(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate);bis(manganese(2+));diperchlorate;trihydrate
CID 139125139
Tricopper;bis([2,6-di(propan-2-yl)phenyl] phosphate);methanol;tris(2-pyridin-2-ylpyridine);diperchlorate
CID 139126290
ZINC;acetonitrile;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]phenolate
CID 139131609
Dicopper;2,6-bis[[(6-fluoro-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;hydroxide;diperchlorate;hydrate
CID 139132383
Dicopper;2,6-bis[[(6-fluoro-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;oxolane;hydroxide;diperchlorate
CID 139132384
Dicopper;2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-fluorophenolate;hydroxide;diperchlorate
CID 139132812
Dicopper;bis(2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate);dihexafluorophosphate
CID 139138847
Dizinc;2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;diacetate;hexafluorophosphate
CID 139142105

Frequently Asked Questions

What is the IUPAC name of 2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methylphenol;phosphoric acid;zinc?
The IUPAC name of 2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methylphenol;phosphoric acid;zinc (CID 58856884) is 2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methylphenol;phosphoric acid;zinc.
What is the SMILES notation for 2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methylphenol;phosphoric acid;zinc?
The canonical SMILES for 2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methylphenol;phosphoric acid;zinc is Cc1cc(CN(Cc2ccccn2)Cc2ccccn2)c(O)c(CN(Cc2ccccn2)Cc2ccccn2)c1.O=P(O)(O)O.[Zn].[Zn].
What is the InChIKey of 2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methylphenol;phosphoric acid;zinc?
The InChIKey is AVWWQRPQMHYKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N6O.H3O4P.2Zn/c1-26-18-27(20-38(22-29-10-2-6-14-34-29)23-30-11-3-7-15-35-30)33(40)28(19-26)21-39(24-31-12-4-8-16-36-31)25-32-13-5-9-17-37-32;1-5(2,3)4;;/h2-19,40H,20-25H2,1H3;(H3,1,2,3,4);;.
What are the key properties of 2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methylphenol;phosphoric acid;zinc?
2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methylphenol;phosphoric acid;zinc has a molecular weight of 759.45 g/mol, XLogP of 4.75, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methylphenol;phosphoric acid;zinc is sourced from PubChem (CID 58856884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).