5-[[4-[[[4-[[6-[[(4-aminophenyl)-hydroxymethylidene]amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]phenyl]-hydroxymethylidene]amino]phenyl]diazenyl]-2-hydroxybenzoic acid

C37H27N7O9S — CID 136814778

About 5-[[4-[[[4-[[6-[[(4-aminophenyl)-hydroxymethylidene]amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]phenyl]-hydroxymethylidene]amino]phenyl]diazenyl]-2-hydroxybenzoic acid

5-[[4-[[[4-[[6-[[(4-aminophenyl)-hydroxymethylidene]amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]phenyl]-hydroxymethylidene]amino]phenyl]diazenyl]-2-hydroxybenzoic acid (PubChem CID 136814778) has the molecular formula C37H27N7O9S and a molecular weight of 745.73 g/mol. Its IUPAC name is 5-[[4-[[[4-[[6-[[(4-aminophenyl)-hydroxymethylidene]amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]phenyl]-hydroxymethylidene]amino]phenyl]diazenyl]-2-hydroxybenzoic acid.

Molecular Properties

• Compound Name: 5-[[4-[[[4-[[6-[[(4-aminophenyl)-hydroxymethylidene]amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]phenyl]-hydroxymethylidene]amino]phenyl]diazenyl]-2-hydroxybenzoic acid
• PubChem CID: 136814778
• Molecular Formula: C37H27N7O9S
• Molecular Weight: 745.73 g/mol
• Exact Mass: 745.16
• IUPAC Name: 5-[[4-[[[4-[[6-[[(4-aminophenyl)-hydroxymethylidene]amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]phenyl]-hydroxymethylidene]amino]phenyl]diazenyl]-2-hydroxybenzoic acid
• SMILES: Nc1ccc(/C(O)=N/c2ccc3c(O)c(/N=N/c4ccc(/C(O)=N/c5ccc(/N=N/c6ccc(O)c(C(=O)O)c6)cc5)cc4)c(S(=O)(=O)O)cc3c2)cc1
• InChI: InChI=1S/C37H27N7O9S/c38-23-5-1-20(2-6-23)36(48)40-27-13-15-29-22(17-27)18-32(54(51,52)53)33(34(29)46)44-42-25-7-3-21(4-8-25)35(47)39-24-9-11-26(12-10-24)41-43-28-14-16-31(45)30(19-28)37(49)50/h1-19,45-46H,38H2,(H,39,47)(H,40,48)(H,49,50)(H,51,52,53)/b43-41+,44-42+
• InChIKey: RXOYDBABMMGMEK-CHQNLTHESA-N
• XLogP: 8.88
• TPSA: 272.77 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	745.73
LogP ≤ 5	8.88
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[[[4-[[6-[[(4-aminophenyl)-hydroxymethylidene]amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]phenyl]-hydroxymethylidene]amino]phenyl]diazenyl]-2-hydroxybenzoic acid?

The IUPAC name of 5-[[4-[[[4-[[6-[[(4-aminophenyl)-hydroxymethylidene]amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]phenyl]-hydroxymethylidene]amino]phenyl]diazenyl]-2-hydroxybenzoic acid (CID 136814778) is 5-[[4-[[[4-[[6-[[(4-aminophenyl)-hydroxymethylidene]amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]phenyl]-hydroxymethylidene]amino]phenyl]diazenyl]-2-hydroxybenzoic acid.

What is the SMILES notation for 5-[[4-[[[4-[[6-[[(4-aminophenyl)-hydroxymethylidene]amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]phenyl]-hydroxymethylidene]amino]phenyl]diazenyl]-2-hydroxybenzoic acid?

The canonical SMILES for 5-[[4-[[[4-[[6-[[(4-aminophenyl)-hydroxymethylidene]amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]phenyl]-hydroxymethylidene]amino]phenyl]diazenyl]-2-hydroxybenzoic acid is Nc1ccc(/C(O)=N/c2ccc3c(O)c(/N=N/c4ccc(/C(O)=N/c5ccc(/N=N/c6ccc(O)c(C(=O)O)c6)cc5)cc4)c(S(=O)(=O)O)cc3c2)cc1.

What is the InChIKey of 5-[[4-[[[4-[[6-[[(4-aminophenyl)-hydroxymethylidene]amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]phenyl]-hydroxymethylidene]amino]phenyl]diazenyl]-2-hydroxybenzoic acid?

The InChIKey is RXOYDBABMMGMEK-CHQNLTHESA-N. The full InChI is InChI=1S/C37H27N7O9S/c38-23-5-1-20(2-6-23)36(48)40-27-13-15-29-22(17-27)18-32(54(51,52)53)33(34(29)46)44-42-25-7-3-21(4-8-25)35(47)39-24-9-11-26(12-10-24)41-43-28-14-16-31(45)30(19-28)37(49)50/h1-19,45-46H,38H2,(H,39,47)(H,40,48)(H,49,50)(H,51,52,53)/b43-41+,44-42+.

What are the key properties of 5-[[4-[[[4-[[6-[[(4-aminophenyl)-hydroxymethylidene]amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]phenyl]-hydroxymethylidene]amino]phenyl]diazenyl]-2-hydroxybenzoic acid?

5-[[4-[[[4-[[6-[[(4-aminophenyl)-hydroxymethylidene]amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]phenyl]-hydroxymethylidene]amino]phenyl]diazenyl]-2-hydroxybenzoic acid has a molecular weight of 745.73 g/mol, XLogP of 8.88, 10 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[[[4-[[6-[[(4-aminophenyl)-hydroxymethylidene]amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]phenyl]-hydroxymethylidene]amino]phenyl]diazenyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 136814778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).