2-[[4-[[4-[4-[[3,5-bis(hydroperoxymethyl)phenyl]diazenyl]-2-methoxyanilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-5-methylbenzoic acid

C35H36N10O8 — CID 22942485

IUPAC2-[[4-[[4-[4-[[3,5-bis(hydroperoxymethyl)phenyl]diazenyl]-2-methoxyanilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-5-methylbenzoic acid
SMILESCOc1cc(/N=N/c2cc(COO)cc(COO)c2)ccc1Nc1nc(NCCO)nc(Nc2ccc(/N=N/c3ccc(C)cc3C(=O)O)c(C)c2)n1
InChIInChI=1S/C35H36N10O8/c1-20-4-7-29(27(12-20)32(47)48)45-44-28-8-5-24(13-21(28)2)37-34-39-33(36-10-11-46)40-35(41-34)38-30-9-6-25(17-31(30)51-3)42-43-26-15-22(18-52-49)14-23(16-26)19-53-50/h4-9,12-17,46,49-50H,10-11,18-19H2,1-3H3,(H,47,48)(H3,36,37,38,39,40,41)/b43-42+,45-44+
InChIKeyUXRMFQRKNHYWAI-NITPHVIHSA-N
MW724.74 g/mol
LogP7.90
Rot. Bonds17

About 2-[[4-[[4-[4-[[3,5-bis(hydroperoxymethyl)phenyl]diazenyl]-2-methoxyanilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-5-methylbenzoic acid

2-[[4-[[4-[4-[[3,5-bis(hydroperoxymethyl)phenyl]diazenyl]-2-methoxyanilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-5-methylbenzoic acid (PubChem CID 22942485) has the molecular formula C35H36N10O8 and a molecular weight of 724.74 g/mol. Its IUPAC name is 2-[[4-[[4-[4-[[3,5-bis(hydroperoxymethyl)phenyl]diazenyl]-2-methoxyanilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-5-methylbenzoic acid.

Molecular Properties

Compound Name2-[[4-[[4-[4-[[3,5-bis(hydroperoxymethyl)phenyl]diazenyl]-2-methoxyanilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-5-methylbenzoic acid
PubChem CID22942485
Molecular FormulaC35H36N10O8
Molecular Weight724.74 g/mol
Exact Mass724.27
IUPAC Name2-[[4-[[4-[4-[[3,5-bis(hydroperoxymethyl)phenyl]diazenyl]-2-methoxyanilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-5-methylbenzoic acid
SMILESCOc1cc(/N=N/c2cc(COO)cc(COO)c2)ccc1Nc1nc(NCCO)nc(Nc2ccc(/N=N/c3ccc(C)cc3C(=O)O)c(C)c2)n1
InChIInChI=1S/C35H36N10O8/c1-20-4-7-29(27(12-20)32(47)48)45-44-28-8-5-24(13-21(28)2)37-34-39-33(36-10-11-46)40-35(41-34)38-30-9-6-25(17-31(30)51-3)42-43-26-15-22(18-52-49)14-23(16-26)19-53-50/h4-9,12-17,46,49-50H,10-11,18-19H2,1-3H3,(H,47,48)(H3,36,37,38,39,40,41)/b43-42+,45-44+
InChIKeyUXRMFQRKNHYWAI-NITPHVIHSA-N
XLogP7.90
TPSA249.88 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds17
Heavy Atoms53
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500724.74
LogP ≤ 57.90
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[4-[4-[[3,5-bis(hydroperoxymethyl)phenyl]diazenyl]-2-methoxyanilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-5-methylbenzoic acid?
The IUPAC name of 2-[[4-[[4-[4-[[3,5-bis(hydroperoxymethyl)phenyl]diazenyl]-2-methoxyanilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-5-methylbenzoic acid (CID 22942485) is 2-[[4-[[4-[4-[[3,5-bis(hydroperoxymethyl)phenyl]diazenyl]-2-methoxyanilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-5-methylbenzoic acid.
What is the SMILES notation for 2-[[4-[[4-[4-[[3,5-bis(hydroperoxymethyl)phenyl]diazenyl]-2-methoxyanilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-5-methylbenzoic acid?
The canonical SMILES for 2-[[4-[[4-[4-[[3,5-bis(hydroperoxymethyl)phenyl]diazenyl]-2-methoxyanilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-5-methylbenzoic acid is COc1cc(/N=N/c2cc(COO)cc(COO)c2)ccc1Nc1nc(NCCO)nc(Nc2ccc(/N=N/c3ccc(C)cc3C(=O)O)c(C)c2)n1.
What is the InChIKey of 2-[[4-[[4-[4-[[3,5-bis(hydroperoxymethyl)phenyl]diazenyl]-2-methoxyanilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-5-methylbenzoic acid?
The InChIKey is UXRMFQRKNHYWAI-NITPHVIHSA-N. The full InChI is InChI=1S/C35H36N10O8/c1-20-4-7-29(27(12-20)32(47)48)45-44-28-8-5-24(13-21(28)2)37-34-39-33(36-10-11-46)40-35(41-34)38-30-9-6-25(17-31(30)51-3)42-43-26-15-22(18-52-49)14-23(16-26)19-53-50/h4-9,12-17,46,49-50H,10-11,18-19H2,1-3H3,(H,47,48)(H3,36,37,38,39,40,41)/b43-42+,45-44+.
What are the key properties of 2-[[4-[[4-[4-[[3,5-bis(hydroperoxymethyl)phenyl]diazenyl]-2-methoxyanilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-5-methylbenzoic acid?
2-[[4-[[4-[4-[[3,5-bis(hydroperoxymethyl)phenyl]diazenyl]-2-methoxyanilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-5-methylbenzoic acid has a molecular weight of 724.74 g/mol, XLogP of 7.90, 17 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[4-[4-[[3,5-bis(hydroperoxymethyl)phenyl]diazenyl]-2-methoxyanilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-5-methylbenzoic acid is sourced from PubChem (CID 22942485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).