5-[[4-[[4-[4-[[3,5-bis(hydroperoxymethyl)phenyl]diazenyl]-2,5-dimethoxyanilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2,5-dimethoxyphenyl]diazenyl]benzene-1,3-dicarboxylic acid

C39H40N10O13 — CID 20685801

IUPAC5-[[4-[[4-[4-[[3,5-bis(hydroperoxymethyl)phenyl]diazenyl]-2,5-dimethoxyanilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2,5-dimethoxyphenyl]diazenyl]benzene-1,3-dicarboxylic acid
SMILESCOc1cc(Nc2nc(Nc3cc(OC)c(/N=N/c4cc(C(=O)O)cc(C(=O)O)c4)cc3OC)nc(N3CCOCC3)n2)c(OC)cc1/N=N/c1cc(COO)cc(COO)c1
InChIInChI=1S/C39H40N10O13/c1-56-31-17-29(47-45-25-10-21(19-61-54)9-22(11-25)20-62-55)33(58-3)15-27(31)40-37-42-38(44-39(43-37)49-5-7-60-8-6-49)41-28-16-34(59-4)30(18-32(28)57-2)48-46-26-13-23(35(50)51)12-24(14-26)36(52)53/h9-18,54-55H,5-8,19-20H2,1-4H3,(H,50,51)(H,52,53)(H2,40,41,42,43,44)/b47-45+,48-46+
InChIKeyHJVXDBHSNQXBJG-MLGMXDONSA-N
MW856.81 g/mol
LogP7.44
Rot. Bonds19

About 5-[[4-[[4-[4-[[3,5-bis(hydroperoxymethyl)phenyl]diazenyl]-2,5-dimethoxyanilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2,5-dimethoxyphenyl]diazenyl]benzene-1,3-dicarboxylic acid

5-[[4-[[4-[4-[[3,5-bis(hydroperoxymethyl)phenyl]diazenyl]-2,5-dimethoxyanilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2,5-dimethoxyphenyl]diazenyl]benzene-1,3-dicarboxylic acid (PubChem CID 20685801) has the molecular formula C39H40N10O13 and a molecular weight of 856.81 g/mol. Its IUPAC name is 5-[[4-[[4-[4-[[3,5-bis(hydroperoxymethyl)phenyl]diazenyl]-2,5-dimethoxyanilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2,5-dimethoxyphenyl]diazenyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[[4-[[4-[4-[[3,5-bis(hydroperoxymethyl)phenyl]diazenyl]-2,5-dimethoxyanilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2,5-dimethoxyphenyl]diazenyl]benzene-1,3-dicarboxylic acid
PubChem CID20685801
Molecular FormulaC39H40N10O13
Molecular Weight856.81 g/mol
Exact Mass856.28
IUPAC Name5-[[4-[[4-[4-[[3,5-bis(hydroperoxymethyl)phenyl]diazenyl]-2,5-dimethoxyanilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2,5-dimethoxyphenyl]diazenyl]benzene-1,3-dicarboxylic acid
SMILESCOc1cc(Nc2nc(Nc3cc(OC)c(/N=N/c4cc(C(=O)O)cc(C(=O)O)c4)cc3OC)nc(N3CCOCC3)n2)c(OC)cc1/N=N/c1cc(COO)cc(COO)c1
InChIInChI=1S/C39H40N10O13/c1-56-31-17-29(47-45-25-10-21(19-61-54)9-22(11-25)20-62-55)33(58-3)15-27(31)40-37-42-38(44-39(43-37)49-5-7-60-8-6-49)41-28-16-34(59-4)30(18-32(28)57-2)48-46-26-13-23(35(50)51)12-24(14-26)36(52)53/h9-18,54-55H,5-8,19-20H2,1-4H3,(H,50,51)(H,52,53)(H2,40,41,42,43,44)/b47-45+,48-46+
InChIKeyHJVXDBHSNQXBJG-MLGMXDONSA-N
XLogP7.44
TPSA295.08 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds19
Heavy Atoms62
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500856.81
LogP ≤ 57.44
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

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 5-[[4-[[4-[4-[[3,5-bis(hydroperoxymethyl)phenyl]diazenyl]-2,5-dimethoxyanilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2,5-dimethoxyphenyl]diazenyl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[[4-[[4-[4-[[3,5-bis(hydroperoxymethyl)phenyl]diazenyl]-2,5-dimethoxyanilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2,5-dimethoxyphenyl]diazenyl]benzene-1,3-dicarboxylic acid (CID 20685801) is 5-[[4-[[4-[4-[[3,5-bis(hydroperoxymethyl)phenyl]diazenyl]-2,5-dimethoxyanilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2,5-dimethoxyphenyl]diazenyl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[[4-[[4-[4-[[3,5-bis(hydroperoxymethyl)phenyl]diazenyl]-2,5-dimethoxyanilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2,5-dimethoxyphenyl]diazenyl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[[4-[[4-[4-[[3,5-bis(hydroperoxymethyl)phenyl]diazenyl]-2,5-dimethoxyanilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2,5-dimethoxyphenyl]diazenyl]benzene-1,3-dicarboxylic acid is COc1cc(Nc2nc(Nc3cc(OC)c(/N=N/c4cc(C(=O)O)cc(C(=O)O)c4)cc3OC)nc(N3CCOCC3)n2)c(OC)cc1/N=N/c1cc(COO)cc(COO)c1.
What is the InChIKey of 5-[[4-[[4-[4-[[3,5-bis(hydroperoxymethyl)phenyl]diazenyl]-2,5-dimethoxyanilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2,5-dimethoxyphenyl]diazenyl]benzene-1,3-dicarboxylic acid?
The InChIKey is HJVXDBHSNQXBJG-MLGMXDONSA-N. The full InChI is InChI=1S/C39H40N10O13/c1-56-31-17-29(47-45-25-10-21(19-61-54)9-22(11-25)20-62-55)33(58-3)15-27(31)40-37-42-38(44-39(43-37)49-5-7-60-8-6-49)41-28-16-34(59-4)30(18-32(28)57-2)48-46-26-13-23(35(50)51)12-24(14-26)36(52)53/h9-18,54-55H,5-8,19-20H2,1-4H3,(H,50,51)(H,52,53)(H2,40,41,42,43,44)/b47-45+,48-46+.
What are the key properties of 5-[[4-[[4-[4-[[3,5-bis(hydroperoxymethyl)phenyl]diazenyl]-2,5-dimethoxyanilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2,5-dimethoxyphenyl]diazenyl]benzene-1,3-dicarboxylic acid?
5-[[4-[[4-[4-[[3,5-bis(hydroperoxymethyl)phenyl]diazenyl]-2,5-dimethoxyanilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2,5-dimethoxyphenyl]diazenyl]benzene-1,3-dicarboxylic acid has a molecular weight of 856.81 g/mol, XLogP of 7.44, 19 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[[4-[4-[[3,5-bis(hydroperoxymethyl)phenyl]diazenyl]-2,5-dimethoxyanilino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2,5-dimethoxyphenyl]diazenyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 20685801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).