4-amino-N-[5-hydroxy-6-[[2-hydroxy-4-[[2-methoxy-5-(trioxidanylsulfanyl)phenyl]diazenyl]-5-methylphenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalen-2-yl]benzamide

C31H26N6O10S2 — CID 135992783

About 4-amino-N-[5-hydroxy-6-[[2-hydroxy-4-[[2-methoxy-5-(trioxidanylsulfanyl)phenyl]diazenyl]-5-methylphenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalen-2-yl]benzamide

4-amino-N-[5-hydroxy-6-[[2-hydroxy-4-[[2-methoxy-5-(trioxidanylsulfanyl)phenyl]diazenyl]-5-methylphenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalen-2-yl]benzamide (PubChem CID 135992783) has the molecular formula C31H26N6O10S2 and a molecular weight of 706.72 g/mol. Its IUPAC name is 4-amino-N-[5-hydroxy-6-[[2-hydroxy-4-[[2-methoxy-5-(trioxidanylsulfanyl)phenyl]diazenyl]-5-methylphenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalen-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-amino-N-[5-hydroxy-6-[[2-hydroxy-4-[[2-methoxy-5-(trioxidanylsulfanyl)phenyl]diazenyl]-5-methylphenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalen-2-yl]benzamide
• PubChem CID: 135992783
• Molecular Formula: C31H26N6O10S2
• Molecular Weight: 706.72 g/mol
• Exact Mass: 706.12
• IUPAC Name: 4-amino-N-[5-hydroxy-6-[[2-hydroxy-4-[[2-methoxy-5-(trioxidanylsulfanyl)phenyl]diazenyl]-5-methylphenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalen-2-yl]benzamide
• SMILES: COc1ccc(SOOO)cc1/N=N/c1cc(O)c(/N=N/c2c(SOOO)cc3cc(NC(=O)c4ccc(N)cc4)ccc3c2O)cc1C
• InChI: InChI=1S/C31H26N6O10S2/c1-16-11-24(26(38)15-23(16)34-36-25-14-21(48-46-44-41)8-10-27(25)43-2)35-37-29-28(49-47-45-42)13-18-12-20(7-9-22(18)30(29)39)33-31(40)17-3-5-19(32)6-4-17/h3-15,38-39,41-42H,32H2,1-2H3,(H,33,40)/b36-34+,37-35+
• InChIKey: NTDGGOSTFMOWEO-VHJMTFITSA-N
• XLogP: 9.09
• TPSA: 231.63 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	706.72
LogP ≤ 5	9.09
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[5-hydroxy-6-[[2-hydroxy-4-[[2-methoxy-5-(trioxidanylsulfanyl)phenyl]diazenyl]-5-methylphenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalen-2-yl]benzamide?

The IUPAC name of 4-amino-N-[5-hydroxy-6-[[2-hydroxy-4-[[2-methoxy-5-(trioxidanylsulfanyl)phenyl]diazenyl]-5-methylphenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalen-2-yl]benzamide (CID 135992783) is 4-amino-N-[5-hydroxy-6-[[2-hydroxy-4-[[2-methoxy-5-(trioxidanylsulfanyl)phenyl]diazenyl]-5-methylphenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalen-2-yl]benzamide.

What is the SMILES notation for 4-amino-N-[5-hydroxy-6-[[2-hydroxy-4-[[2-methoxy-5-(trioxidanylsulfanyl)phenyl]diazenyl]-5-methylphenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalen-2-yl]benzamide?

The canonical SMILES for 4-amino-N-[5-hydroxy-6-[[2-hydroxy-4-[[2-methoxy-5-(trioxidanylsulfanyl)phenyl]diazenyl]-5-methylphenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalen-2-yl]benzamide is COc1ccc(SOOO)cc1/N=N/c1cc(O)c(/N=N/c2c(SOOO)cc3cc(NC(=O)c4ccc(N)cc4)ccc3c2O)cc1C.

What is the InChIKey of 4-amino-N-[5-hydroxy-6-[[2-hydroxy-4-[[2-methoxy-5-(trioxidanylsulfanyl)phenyl]diazenyl]-5-methylphenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalen-2-yl]benzamide?

The InChIKey is NTDGGOSTFMOWEO-VHJMTFITSA-N. The full InChI is InChI=1S/C31H26N6O10S2/c1-16-11-24(26(38)15-23(16)34-36-25-14-21(48-46-44-41)8-10-27(25)43-2)35-37-29-28(49-47-45-42)13-18-12-20(7-9-22(18)30(29)39)33-31(40)17-3-5-19(32)6-4-17/h3-15,38-39,41-42H,32H2,1-2H3,(H,33,40)/b36-34+,37-35+.

What are the key properties of 4-amino-N-[5-hydroxy-6-[[2-hydroxy-4-[[2-methoxy-5-(trioxidanylsulfanyl)phenyl]diazenyl]-5-methylphenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalen-2-yl]benzamide?

4-amino-N-[5-hydroxy-6-[[2-hydroxy-4-[[2-methoxy-5-(trioxidanylsulfanyl)phenyl]diazenyl]-5-methylphenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalen-2-yl]benzamide has a molecular weight of 706.72 g/mol, XLogP of 9.09, 13 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-[5-hydroxy-6-[[2-hydroxy-4-[[2-methoxy-5-(trioxidanylsulfanyl)phenyl]diazenyl]-5-methylphenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalen-2-yl]benzamide is sourced from PubChem (CID 135992783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).