2-[[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]diazenyl]methyl]-4,6-diiodophenol

C20H25I2N7O — CID 170922136

IUPAC2-[[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]diazenyl]methyl]-4,6-diiodophenol
SMILESOc1c(I)cc(I)cc1C/N=N/c1nc(N2CCCCC2)nc(N2CCCCC2)n1
InChIInChI=1S/C20H25I2N7O/c21-15-11-14(17(30)16(22)12-15)13-23-27-18-24-19(28-7-3-1-4-8-28)26-20(25-18)29-9-5-2-6-10-29/h11-12,30H,1-10,13H2/b27-23+
InChIKeyCPPKFHDFXUTALW-SLEBQGDGSA-N
MW633.28 g/mol
LogP5.05
Rot. Bonds5

About 2-[[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]diazenyl]methyl]-4,6-diiodophenol

2-[[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]diazenyl]methyl]-4,6-diiodophenol (PubChem CID 170922136) has the molecular formula C20H25I2N7O and a molecular weight of 633.28 g/mol. Its IUPAC name is 2-[[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]diazenyl]methyl]-4,6-diiodophenol.

Molecular Properties

Compound Name2-[[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]diazenyl]methyl]-4,6-diiodophenol
PubChem CID170922136
Molecular FormulaC20H25I2N7O
Molecular Weight633.28 g/mol
Exact Mass633.02
IUPAC Name2-[[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]diazenyl]methyl]-4,6-diiodophenol
SMILESOc1c(I)cc(I)cc1C/N=N/c1nc(N2CCCCC2)nc(N2CCCCC2)n1
InChIInChI=1S/C20H25I2N7O/c21-15-11-14(17(30)16(22)12-15)13-23-27-18-24-19(28-7-3-1-4-8-28)26-20(25-18)29-9-5-2-6-10-29/h11-12,30H,1-10,13H2/b27-23+
InChIKeyCPPKFHDFXUTALW-SLEBQGDGSA-N
XLogP5.05
TPSA90.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.28
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)diazenyl]methyl]-4-methoxyphenol
CID 123969997
2,4,6-tri(piperidin-1-yl)-1,3,5-triazine
CID 2827031
4-bromo-2-chloro-6-[[(5-fluoro-4-piperidin-1-ylpyrimidin-2-yl)diazenyl]methyl]phenol
CID 91030843
2,4-diiodo-6-[(3-piperidin-1-ylpropylamino)methyl]phenol
CID 119041326
2-piperidin-1-ylpyrimidine-4,6-dicarboxylic acid
CID 66490570
2-[(Z)-[[4-(azepan-1-yl)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-diiodophenol
CID 136717885
2,4-dibromo-6-[[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
CID 3092723
[2-(azocan-1-yl)-6-methylpyrimidin-4-yl]methanamine
CID 107541533
2-(ethylaminomethyl)-4,6-diiodophenol
CID 130693520
N-[(2,4-dichlorophenyl)methyl]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine
CID 58865535
2-piperazin-1-yl-4,6-di(piperidin-1-yl)-1,3,5-triazine
CID 655485
4-[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]-2,6-dipyrrolidin-1-ylpyrimidine
CID 57355688

Frequently Asked Questions

What is the IUPAC name of 2-[[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]diazenyl]methyl]-4,6-diiodophenol?
The IUPAC name of 2-[[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]diazenyl]methyl]-4,6-diiodophenol (CID 170922136) is 2-[[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]diazenyl]methyl]-4,6-diiodophenol.
What is the SMILES notation for 2-[[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]diazenyl]methyl]-4,6-diiodophenol?
The canonical SMILES for 2-[[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]diazenyl]methyl]-4,6-diiodophenol is Oc1c(I)cc(I)cc1C/N=N/c1nc(N2CCCCC2)nc(N2CCCCC2)n1.
What is the InChIKey of 2-[[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]diazenyl]methyl]-4,6-diiodophenol?
The InChIKey is CPPKFHDFXUTALW-SLEBQGDGSA-N. The full InChI is InChI=1S/C20H25I2N7O/c21-15-11-14(17(30)16(22)12-15)13-23-27-18-24-19(28-7-3-1-4-8-28)26-20(25-18)29-9-5-2-6-10-29/h11-12,30H,1-10,13H2/b27-23+.
What are the key properties of 2-[[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]diazenyl]methyl]-4,6-diiodophenol?
2-[[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]diazenyl]methyl]-4,6-diiodophenol has a molecular weight of 633.28 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]diazenyl]methyl]-4,6-diiodophenol is sourced from PubChem (CID 170922136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).