N,N-dimethylformamide;4-methyl-2,6-bis[[2-oxido-N-(pyridin-2-ylmethyl)anilino]methyl]phenolate;bis(nickel(2+));acetate;hexahydrate

C38H51N5Ni2O12 — CID 139057937

IUPACN,N-dimethylformamide;4-methyl-2,6-bis[[2-oxido-N-(pyridin-2-ylmethyl)anilino]methyl]phenolate;bis(nickel(2+));acetate;hexahydrate
SMILESCC(=O)[O-].CN(C)C=O.Cc1cc(CN(Cc2ccccn2)c2ccccc2[O-])c([O-])c(CN(Cc2ccccn2)c2ccccc2[O-])c1.O.O.O.O.O.O.[Ni+2].[Ni+2]
InChIInChI=1S/C33H32N4O3.C3H7NO.C2H4O2.2Ni.6H2O/c1-24-18-25(20-36(22-27-10-6-8-16-34-27)29-12-2-4-14-31(29)38)33(40)26(19-24)21-37(23-28-11-7-9-17-35-28)30-13-3-5-15-32(30)39;1-4(2)3-5;1-2(3)4;;;;;;;;/h2-19,38-40H,20-23H2,1H3;3H,1-2H3;1H3,(H,3,4);;;6*1H2/q;;;2*+2;;;;;;/p-4
InChIKeyQSGWEOFAAIUOEA-UHFFFAOYSA-J
MW887.24 g/mol
LogP-2.07
Rot. Bonds11

About N,N-dimethylformamide;4-methyl-2,6-bis[[2-oxido-N-(pyridin-2-ylmethyl)anilino]methyl]phenolate;bis(nickel(2+));acetate;hexahydrate

N,N-dimethylformamide;4-methyl-2,6-bis[[2-oxido-N-(pyridin-2-ylmethyl)anilino]methyl]phenolate;bis(nickel(2+));acetate;hexahydrate (PubChem CID 139057937) has the molecular formula C38H51N5Ni2O12 and a molecular weight of 887.24 g/mol. Its IUPAC name is N,N-dimethylformamide;4-methyl-2,6-bis[[2-oxido-N-(pyridin-2-ylmethyl)anilino]methyl]phenolate;bis(nickel(2+));acetate;hexahydrate.

Molecular Properties

Compound NameN,N-dimethylformamide;4-methyl-2,6-bis[[2-oxido-N-(pyridin-2-ylmethyl)anilino]methyl]phenolate;bis(nickel(2+));acetate;hexahydrate
PubChem CID139057937
Molecular FormulaC38H51N5Ni2O12
Molecular Weight887.24 g/mol
Exact Mass885.22
IUPAC NameN,N-dimethylformamide;4-methyl-2,6-bis[[2-oxido-N-(pyridin-2-ylmethyl)anilino]methyl]phenolate;bis(nickel(2+));acetate;hexahydrate
SMILESCC(=O)[O-].CN(C)C=O.Cc1cc(CN(Cc2ccccn2)c2ccccc2[O-])c([O-])c(CN(Cc2ccccn2)c2ccccc2[O-])c1.O.O.O.O.O.O.[Ni+2].[Ni+2]
InChIInChI=1S/C33H32N4O3.C3H7NO.C2H4O2.2Ni.6H2O/c1-24-18-25(20-36(22-27-10-6-8-16-34-27)29-12-2-4-14-31(29)38)33(40)26(19-24)21-37(23-28-11-7-9-17-35-28)30-13-3-5-15-32(30)39;1-4(2)3-5;1-2(3)4;;;;;;;;/h2-19,38-40H,20-23H2,1H3;3H,1-2H3;1H3,(H,3,4);;;6*1H2/q;;;2*+2;;;;;;/p-4
InChIKeyQSGWEOFAAIUOEA-UHFFFAOYSA-J
XLogP-2.07
TPSA350.88 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500887.24
LogP ≤ 5-2.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

dizinc;2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-chlorophenolate;diacetate;hexafluorophosphate
CID 139169050
2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-[[(2,6-dichlorophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate
CID 101461061
hexacopper;bis(N,N-dimethylformamide);ethoxyethane;bis(4-methyl-2-[[[6-[[(5-methyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate);tetrahydroxide;tetraperchlorate
CID 139199469
2-[[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-hydroxy-5-methylphenyl]methyl-(carboxymethyl)amino]acetic acid
CID 91238369
2,6-bis[bis(pyridin-2-ylmethyl)amino]-4-propan-2-ylphenol
CID 138529941
1-[[2-[bis(pyridin-2-ylmethyl)amino]phenyl]diazenyl]-7-methylnaphthalen-2-ol
CID 163854351
3-methyl-1-[methyl(pyridin-2-ylmethyl)amino]butan-2-one
CID 79396474
2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-[[(2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenol;bis(ethane-1,1-diol);manganese
CID 153499818
3-[bis(pyridin-2-ylmethyl)amino]-4-methylphenol
CID 22223339
zinc;N,N-dimethylformamide;2-methylsulfanyl-N-(2-methylsulfanylethyl)-N-(pyridin-2-ylmethyl)ethanamine;diperchlorate
CID 139133220
2-[[(2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;bis(oxygen(2-));tungsten
CID 139162848
N-methyl-2-[(2-methylpropylamino)methyl]-N-(pyridin-2-ylmethyl)aniline
CID 63060222

Frequently Asked Questions

What is the IUPAC name of N,N-dimethylformamide;4-methyl-2,6-bis[[2-oxido-N-(pyridin-2-ylmethyl)anilino]methyl]phenolate;bis(nickel(2+));acetate;hexahydrate?
The IUPAC name of N,N-dimethylformamide;4-methyl-2,6-bis[[2-oxido-N-(pyridin-2-ylmethyl)anilino]methyl]phenolate;bis(nickel(2+));acetate;hexahydrate (CID 139057937) is N,N-dimethylformamide;4-methyl-2,6-bis[[2-oxido-N-(pyridin-2-ylmethyl)anilino]methyl]phenolate;bis(nickel(2+));acetate;hexahydrate.
What is the SMILES notation for N,N-dimethylformamide;4-methyl-2,6-bis[[2-oxido-N-(pyridin-2-ylmethyl)anilino]methyl]phenolate;bis(nickel(2+));acetate;hexahydrate?
The canonical SMILES for N,N-dimethylformamide;4-methyl-2,6-bis[[2-oxido-N-(pyridin-2-ylmethyl)anilino]methyl]phenolate;bis(nickel(2+));acetate;hexahydrate is CC(=O)[O-].CN(C)C=O.Cc1cc(CN(Cc2ccccn2)c2ccccc2[O-])c([O-])c(CN(Cc2ccccn2)c2ccccc2[O-])c1.O.O.O.O.O.O.[Ni+2].[Ni+2].
What is the InChIKey of N,N-dimethylformamide;4-methyl-2,6-bis[[2-oxido-N-(pyridin-2-ylmethyl)anilino]methyl]phenolate;bis(nickel(2+));acetate;hexahydrate?
The InChIKey is QSGWEOFAAIUOEA-UHFFFAOYSA-J. The full InChI is InChI=1S/C33H32N4O3.C3H7NO.C2H4O2.2Ni.6H2O/c1-24-18-25(20-36(22-27-10-6-8-16-34-27)29-12-2-4-14-31(29)38)33(40)26(19-24)21-37(23-28-11-7-9-17-35-28)30-13-3-5-15-32(30)39;1-4(2)3-5;1-2(3)4;;;;;;;;/h2-19,38-40H,20-23H2,1H3;3H,1-2H3;1H3,(H,3,4);;;6*1H2/q;;;2*+2;;;;;;/p-4.
What are the key properties of N,N-dimethylformamide;4-methyl-2,6-bis[[2-oxido-N-(pyridin-2-ylmethyl)anilino]methyl]phenolate;bis(nickel(2+));acetate;hexahydrate?
N,N-dimethylformamide;4-methyl-2,6-bis[[2-oxido-N-(pyridin-2-ylmethyl)anilino]methyl]phenolate;bis(nickel(2+));acetate;hexahydrate has a molecular weight of 887.24 g/mol, XLogP of -2.07, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethylformamide;4-methyl-2,6-bis[[2-oxido-N-(pyridin-2-ylmethyl)anilino]methyl]phenolate;bis(nickel(2+));acetate;hexahydrate is sourced from PubChem (CID 139057937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).