2-[[(2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;bis(oxygen(2-));tungsten

C20H18N2O4W-6 — CID 139162848

IUPAC2-[[(2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;bis(oxygen(2-));tungsten
SMILES[O-2].[O-2].[O-]c1ccccc1CN(Cc1ccccn1)Cc1ccccc1[O-].[W]
InChIInChI=1S/C20H20N2O2.2O.W/c23-19-10-3-1-7-16(19)13-22(15-18-9-5-6-12-21-18)14-17-8-2-4-11-20(17)24;;;/h1-12,23-24H,13-15H2;;;/q;2*-2;/p-2
InChIKeyVWMSHHCKWSZEJG-UHFFFAOYSA-L
MW534.21 g/mol
LogP2.19
Rot. Bonds6

About 2-[[(2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;bis(oxygen(2-));tungsten

2-[[(2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;bis(oxygen(2-));tungsten (PubChem CID 139162848) has the molecular formula C20H18N2O4W-6 and a molecular weight of 534.21 g/mol. Its IUPAC name is 2-[[(2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;bis(oxygen(2-));tungsten.

Molecular Properties

Compound Name2-[[(2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;bis(oxygen(2-));tungsten
PubChem CID139162848
Molecular FormulaC20H18N2O4W-6
Molecular Weight534.21 g/mol
Exact Mass534.08
IUPAC Name2-[[(2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;bis(oxygen(2-));tungsten
SMILES[O-2].[O-2].[O-]c1ccccc1CN(Cc1ccccn1)Cc1ccccc1[O-].[W]
InChIInChI=1S/C20H20N2O2.2O.W/c23-19-10-3-1-7-16(19)13-22(15-18-9-5-6-12-21-18)14-17-8-2-4-11-20(17)24;;;/h1-12,23-24H,13-15H2;;;/q;2*-2;/p-2
InChIKeyVWMSHHCKWSZEJG-UHFFFAOYSA-L
XLogP2.19
TPSA119.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.21
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]-N,N-bis(pyridin-2-ylmethyl)methanamine
CID 54154120
copper;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine
CID 130339696
2-tert-butyl-6-[[(3-tert-butyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;bis(oxygen(2-));tungsten
CID 139161573
2-[[bis(pyridin-2-ylmethyl)amino]methyl]aniline
CID 69057347
2-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-methyl-N-propan-2-ylaniline
CID 71029236
N-[[3-[[bis(pyridin-2-ylmethyl)amino]methyl]pyrazin-2-yl]methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine
CID 102272513
2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-methylphenol
CID 169201495
bis(manganese(3+));bis(oxygen(2-));bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);bis(tetraphenylboranuide)
CID 139036841
2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-[[(2,6-dichlorophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate
CID 101461061
N-[[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-2,4,6-triethylphenyl]methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine
CID 15846287
N-[(2-bromophenyl)methyl]-N-(pyridin-2-ylmethyl)ethanamine
CID 78942264
N-[[3,5-bis[[benzyl(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl]-1-phenyl-N-(pyridin-2-ylmethyl)methanamine
CID 101191424

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;bis(oxygen(2-));tungsten?
The IUPAC name of 2-[[(2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;bis(oxygen(2-));tungsten (CID 139162848) is 2-[[(2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;bis(oxygen(2-));tungsten.
What is the SMILES notation for 2-[[(2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;bis(oxygen(2-));tungsten?
The canonical SMILES for 2-[[(2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;bis(oxygen(2-));tungsten is [O-2].[O-2].[O-]c1ccccc1CN(Cc1ccccn1)Cc1ccccc1[O-].[W].
What is the InChIKey of 2-[[(2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;bis(oxygen(2-));tungsten?
The InChIKey is VWMSHHCKWSZEJG-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H20N2O2.2O.W/c23-19-10-3-1-7-16(19)13-22(15-18-9-5-6-12-21-18)14-17-8-2-4-11-20(17)24;;;/h1-12,23-24H,13-15H2;;;/q;2*-2;/p-2.
What are the key properties of 2-[[(2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;bis(oxygen(2-));tungsten?
2-[[(2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;bis(oxygen(2-));tungsten has a molecular weight of 534.21 g/mol, XLogP of 2.19, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;bis(oxygen(2-));tungsten is sourced from PubChem (CID 139162848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).