bis(2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]iminomethyl]phenolate);nickel(2+);pyridine

C27H33N3NiO8 — CID 139070495

IUPACbis(2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]iminomethyl]phenolate);nickel(2+);pyridine
SMILES[Ni+2].[O-]c1ccccc1/C=N/C(CO)(CO)CO.[O-]c1ccccc1/C=N/C(CO)(CO)CO.c1ccncc1
InChIInChI=1S/2C11H15NO4.C5H5N.Ni/c2*13-6-11(7-14,8-15)12-5-9-3-1-2-4-10(9)16;1-2-4-6-5-3-1;/h2*1-5,13-16H,6-8H2;1-5H;/q;;;+2/p-2/b2*12-5+;;
InChIKeyZRYOLCZEPWSBGI-MZXQHENYSA-L
MW586.27 g/mol
LogP-1.13
Rot. Bonds10

About bis(2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]iminomethyl]phenolate);nickel(2+);pyridine

bis(2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]iminomethyl]phenolate);nickel(2+);pyridine (PubChem CID 139070495) has the molecular formula C27H33N3NiO8 and a molecular weight of 586.27 g/mol. Its IUPAC name is bis(2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]iminomethyl]phenolate);nickel(2+);pyridine.

Molecular Properties

Compound Namebis(2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]iminomethyl]phenolate);nickel(2+);pyridine
PubChem CID139070495
Molecular FormulaC27H33N3NiO8
Molecular Weight586.27 g/mol
Exact Mass585.16
IUPAC Namebis(2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]iminomethyl]phenolate);nickel(2+);pyridine
SMILES[Ni+2].[O-]c1ccccc1/C=N/C(CO)(CO)CO.[O-]c1ccccc1/C=N/C(CO)(CO)CO.c1ccncc1
InChIInChI=1S/2C11H15NO4.C5H5N.Ni/c2*13-6-11(7-14,8-15)12-5-9-3-1-2-4-10(9)16;1-2-4-6-5-3-1;/h2*1-5,13-16H,6-8H2;1-5H;/q;;;+2/p-2/b2*12-5+;;
InChIKeyZRYOLCZEPWSBGI-MZXQHENYSA-L
XLogP-1.13
TPSA205.11 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500586.27
LogP ≤ 5-1.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[bis[2-[(2-oxidophenyl)methylideneamino]ethyl]amino]ethyliminomethyl]phenolate;bis(pyridine);uranium(4+);iodide
CID 139052351
2-(2-carboxypropan-2-yliminomethyl)phenolate
CID 132595752
tetrapotassium;bis(1,4,7,10,13,16-hexaoxacyclooctadecane);neptunium;tetrakis(2-[2-[(2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate);octakis(oxygen(2-));bis(pyridine)
CID 139158757
bis(4-chloropyridine);cobalt(3+);methanol;2-[2-[(2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate;perchlorate
CID 139080116
2-[(2-oxidophenyl)iminomethyl]phenolate;platinum(2+);pyridin-4-ylmethanol
CID 10186083
manganese(3+);2-[2-[(2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate
CID 6711806
chloroform;bis(nickel(2+));bis(2-[2-[(2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate)
CID 139067410
nickel;2-[[2-[(2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate
CID 58725494
bis(2-[[2-[(2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate);uranium(4+)
CID 139115041
copper 2-[4-[(2-oxidophenyl)methylideneamino]butyliminomethyl]phenolate
CID 139055616
N-[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]iminomethyl]-2-pyridinyl]-2,2-dimethylpropanamide
CID 50917140
CID 100950236
CID 100950236

Frequently Asked Questions

What is the IUPAC name of bis(2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]iminomethyl]phenolate);nickel(2+);pyridine?
The IUPAC name of bis(2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]iminomethyl]phenolate);nickel(2+);pyridine (CID 139070495) is bis(2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]iminomethyl]phenolate);nickel(2+);pyridine.
What is the SMILES notation for bis(2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]iminomethyl]phenolate);nickel(2+);pyridine?
The canonical SMILES for bis(2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]iminomethyl]phenolate);nickel(2+);pyridine is [Ni+2].[O-]c1ccccc1/C=N/C(CO)(CO)CO.[O-]c1ccccc1/C=N/C(CO)(CO)CO.c1ccncc1.
What is the InChIKey of bis(2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]iminomethyl]phenolate);nickel(2+);pyridine?
The InChIKey is ZRYOLCZEPWSBGI-MZXQHENYSA-L. The full InChI is InChI=1S/2C11H15NO4.C5H5N.Ni/c2*13-6-11(7-14,8-15)12-5-9-3-1-2-4-10(9)16;1-2-4-6-5-3-1;/h2*1-5,13-16H,6-8H2;1-5H;/q;;;+2/p-2/b2*12-5+;;.
What are the key properties of bis(2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]iminomethyl]phenolate);nickel(2+);pyridine?
bis(2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]iminomethyl]phenolate);nickel(2+);pyridine has a molecular weight of 586.27 g/mol, XLogP of -1.13, 10 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]iminomethyl]phenolate);nickel(2+);pyridine is sourced from PubChem (CID 139070495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).