N-[4-[(E)-2-[4-[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]-2-methoxyperoxysulfanylphenyl]ethenyl]-3-methylphenyl]-4,6-dimethyl-1,3,5-triazin-2-amine

C26H28N8O3S — CID 59775478

IUPACN-[4-[(E)-2-[4-[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]-2-methoxyperoxysulfanylphenyl]ethenyl]-3-methylphenyl]-4,6-dimethyl-1,3,5-triazin-2-amine
SMILESCOOOSc1cc(Nc2nc(C)nc(C)n2)ccc1/C=C/c1ccc(Nc2nc(C)nc(C)n2)cc1C
InChIInChI=1S/C26H28N8O3S/c1-15-13-22(33-25-29-16(2)27-17(3)30-25)11-9-20(15)7-8-21-10-12-23(14-24(21)38-37-36-35-6)34-26-31-18(4)28-19(5)32-26/h7-14H,1-6H3,(H,27,29,30,33)(H,28,31,32,34)/b8-7+
InChIKeyMQPCKWBDEMTEIO-BQYQJAHWSA-N
MW532.63 g/mol
LogP5.77
Rot. Bonds10

About N-[4-[(E)-2-[4-[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]-2-methoxyperoxysulfanylphenyl]ethenyl]-3-methylphenyl]-4,6-dimethyl-1,3,5-triazin-2-amine

N-[4-[(E)-2-[4-[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]-2-methoxyperoxysulfanylphenyl]ethenyl]-3-methylphenyl]-4,6-dimethyl-1,3,5-triazin-2-amine (PubChem CID 59775478) has the molecular formula C26H28N8O3S and a molecular weight of 532.63 g/mol. Its IUPAC name is N-[4-[(E)-2-[4-[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]-2-methoxyperoxysulfanylphenyl]ethenyl]-3-methylphenyl]-4,6-dimethyl-1,3,5-triazin-2-amine.

Molecular Properties

Compound NameN-[4-[(E)-2-[4-[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]-2-methoxyperoxysulfanylphenyl]ethenyl]-3-methylphenyl]-4,6-dimethyl-1,3,5-triazin-2-amine
PubChem CID59775478
Molecular FormulaC26H28N8O3S
Molecular Weight532.63 g/mol
Exact Mass532.20
IUPAC NameN-[4-[(E)-2-[4-[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]-2-methoxyperoxysulfanylphenyl]ethenyl]-3-methylphenyl]-4,6-dimethyl-1,3,5-triazin-2-amine
SMILESCOOOSc1cc(Nc2nc(C)nc(C)n2)ccc1/C=C/c1ccc(Nc2nc(C)nc(C)n2)cc1C
InChIInChI=1S/C26H28N8O3S/c1-15-13-22(33-25-29-16(2)27-17(3)30-25)11-9-20(15)7-8-21-10-12-23(14-24(21)38-37-36-35-6)34-26-31-18(4)28-19(5)32-26/h7-14H,1-6H3,(H,27,29,30,33)(H,28,31,32,34)/b8-7+
InChIKeyMQPCKWBDEMTEIO-BQYQJAHWSA-N
XLogP5.77
TPSA129.09 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500532.63
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-2-[4-[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]-2-methoxyperoxysulfanylphenyl]ethenyl]-3-methylphenyl]-4,6-dimethyl-1,3,5-triazin-2-amine?
The IUPAC name of N-[4-[(E)-2-[4-[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]-2-methoxyperoxysulfanylphenyl]ethenyl]-3-methylphenyl]-4,6-dimethyl-1,3,5-triazin-2-amine (CID 59775478) is N-[4-[(E)-2-[4-[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]-2-methoxyperoxysulfanylphenyl]ethenyl]-3-methylphenyl]-4,6-dimethyl-1,3,5-triazin-2-amine.
What is the SMILES notation for N-[4-[(E)-2-[4-[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]-2-methoxyperoxysulfanylphenyl]ethenyl]-3-methylphenyl]-4,6-dimethyl-1,3,5-triazin-2-amine?
The canonical SMILES for N-[4-[(E)-2-[4-[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]-2-methoxyperoxysulfanylphenyl]ethenyl]-3-methylphenyl]-4,6-dimethyl-1,3,5-triazin-2-amine is COOOSc1cc(Nc2nc(C)nc(C)n2)ccc1/C=C/c1ccc(Nc2nc(C)nc(C)n2)cc1C.
What is the InChIKey of N-[4-[(E)-2-[4-[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]-2-methoxyperoxysulfanylphenyl]ethenyl]-3-methylphenyl]-4,6-dimethyl-1,3,5-triazin-2-amine?
The InChIKey is MQPCKWBDEMTEIO-BQYQJAHWSA-N. The full InChI is InChI=1S/C26H28N8O3S/c1-15-13-22(33-25-29-16(2)27-17(3)30-25)11-9-20(15)7-8-21-10-12-23(14-24(21)38-37-36-35-6)34-26-31-18(4)28-19(5)32-26/h7-14H,1-6H3,(H,27,29,30,33)(H,28,31,32,34)/b8-7+.
What are the key properties of N-[4-[(E)-2-[4-[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]-2-methoxyperoxysulfanylphenyl]ethenyl]-3-methylphenyl]-4,6-dimethyl-1,3,5-triazin-2-amine?
N-[4-[(E)-2-[4-[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]-2-methoxyperoxysulfanylphenyl]ethenyl]-3-methylphenyl]-4,6-dimethyl-1,3,5-triazin-2-amine has a molecular weight of 532.63 g/mol, XLogP of 5.77, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-2-[4-[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]-2-methoxyperoxysulfanylphenyl]ethenyl]-3-methylphenyl]-4,6-dimethyl-1,3,5-triazin-2-amine is sourced from PubChem (CID 59775478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).