2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-[[(2,6-dichlorophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate

C34H32Cl2N5O- — CID 101461061

IUPAC2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-[[(2,6-dichlorophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate
SMILESCc1cc(CN(Cc2ccccn2)Cc2ccccn2)c([O-])c(CN(Cc2ccccn2)Cc2c(Cl)cccc2Cl)c1
InChIInChI=1S/C34H33Cl2N5O/c1-25-17-26(19-40(21-28-9-2-5-14-37-28)22-29-10-3-6-15-38-29)34(42)27(18-25)20-41(23-30-11-4-7-16-39-30)24-31-32(35)12-8-13-33(31)36/h2-18,42H,19-24H2,1H3/p-1
InChIKeyZLSJKAHAXCAFMU-UHFFFAOYSA-M
MW597.57 g/mol
LogP6.97
Rot. Bonds12

About 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-[[(2,6-dichlorophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate

2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-[[(2,6-dichlorophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate (PubChem CID 101461061) has the molecular formula C34H32Cl2N5O- and a molecular weight of 597.57 g/mol. Its IUPAC name is 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-[[(2,6-dichlorophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate.

Molecular Properties

Compound Name2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-[[(2,6-dichlorophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate
PubChem CID101461061
Molecular FormulaC34H32Cl2N5O-
Molecular Weight597.57 g/mol
Exact Mass596.20
IUPAC Name2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-[[(2,6-dichlorophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate
SMILESCc1cc(CN(Cc2ccccn2)Cc2ccccn2)c([O-])c(CN(Cc2ccccn2)Cc2c(Cl)cccc2Cl)c1
InChIInChI=1S/C34H33Cl2N5O/c1-25-17-26(19-40(21-28-9-2-5-14-37-28)22-29-10-3-6-15-38-29)34(42)27(18-25)20-41(23-30-11-4-7-16-39-30)24-31-32(35)12-8-13-33(31)36/h2-18,42H,19-24H2,1H3/p-1
InChIKeyZLSJKAHAXCAFMU-UHFFFAOYSA-M
XLogP6.97
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.57
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-[[(2,6-dichlorophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate with MolForge

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Related Compounds

dizinc;2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-chlorophenolate;diacetate;hexafluorophosphate
CID 139169050
2-[[(2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;bis(oxygen(2-));tungsten
CID 139162848
1-[2-[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]-N,N-bis(pyridin-2-ylmethyl)methanamine
CID 54154120
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
2-[[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-hydroxy-5-methylphenyl]methyl-(carboxymethyl)amino]acetic acid
CID 91238369
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
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]-6-methylphenol
CID 169201495
2-[[(2-hydroxy-3,5-dimethylphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4,6-dimethylphenol;methanidylbenzene;zirconium(2+)
CID 59077179
2-carbazol-9-yl-6-[[(3-carbazol-9-yl-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenol
CID 122555202
2-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-methyl-N-propan-2-ylaniline
CID 71029236

Frequently Asked Questions

What is the IUPAC name of 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-[[(2,6-dichlorophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate?
The IUPAC name of 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-[[(2,6-dichlorophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate (CID 101461061) is 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-[[(2,6-dichlorophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate.
What is the SMILES notation for 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-[[(2,6-dichlorophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate?
The canonical SMILES for 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-[[(2,6-dichlorophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate is Cc1cc(CN(Cc2ccccn2)Cc2ccccn2)c([O-])c(CN(Cc2ccccn2)Cc2c(Cl)cccc2Cl)c1.
What is the InChIKey of 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-[[(2,6-dichlorophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate?
The InChIKey is ZLSJKAHAXCAFMU-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H33Cl2N5O/c1-25-17-26(19-40(21-28-9-2-5-14-37-28)22-29-10-3-6-15-38-29)34(42)27(18-25)20-41(23-30-11-4-7-16-39-30)24-31-32(35)12-8-13-33(31)36/h2-18,42H,19-24H2,1H3/p-1.
What are the key properties of 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-[[(2,6-dichlorophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate?
2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-[[(2,6-dichlorophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate has a molecular weight of 597.57 g/mol, XLogP of 6.97, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-[[(2,6-dichlorophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate is sourced from PubChem (CID 101461061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).