trisodium;2-oxido-5-[[4-[[6-(8-oxido-3,6-disulfonaphthalen-1-yl)imino-4-phenylimino-1H-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzoate

C32H21N8Na3O10S2 — CID 170847339

About trisodium;2-oxido-5-[[4-[[6-(8-oxido-3,6-disulfonaphthalen-1-yl)imino-4-phenylimino-1H-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzoate

trisodium;2-oxido-5-[[4-[[6-(8-oxido-3,6-disulfonaphthalen-1-yl)imino-4-phenylimino-1H-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzoate (PubChem CID 170847339) has the molecular formula C32H21N8Na3O10S2 and a molecular weight of 810.67 g/mol. Its IUPAC name is trisodium;2-oxido-5-[[4-[[6-(8-oxido-3,6-disulfonaphthalen-1-yl)imino-4-phenylimino-1H-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzoate.

Molecular Properties

• Compound Name: trisodium;2-oxido-5-[[4-[[6-(8-oxido-3,6-disulfonaphthalen-1-yl)imino-4-phenylimino-1H-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzoate
• PubChem CID: 170847339
• Molecular Formula: C32H21N8Na3O10S2
• Molecular Weight: 810.67 g/mol
• Exact Mass: 810.05
• IUPAC Name: trisodium;2-oxido-5-[[4-[[6-(8-oxido-3,6-disulfonaphthalen-1-yl)imino-4-phenylimino-1H-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzoate
• SMILES: O=C([O-])c1cc(/N=N/c2ccc(Nc3n/c(=N\c4ccccc4)[nH]/c(=N\c4cc(S(=O)(=O)O)cc5cc(S(=O)(=O)O)cc([O-])c45)[nH]3)cc2)ccc1[O-].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C32H24N8O10S2.3Na/c41-26-11-10-21(14-24(26)29(43)44)40-39-20-8-6-19(7-9-20)34-31-36-30(33-18-4-2-1-3-5-18)37-32(38-31)35-25-15-22(51(45,46)47)12-17-13-23(52(48,49)50)16-27(42)28(17)25;;;/h1-16,41-42H,(H,43,44)(H,45,46,47)(H,48,49,50)(H3,33,34,35,36,37,38);;;/q;3*+1/p-3/b40-39+
• InChIKey: NOGJIHMFPQNOQW-HVOXWGSBSA-K
• XLogP: -6.47
• TPSA: 300.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.67
LogP ≤ 5	-6.47
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trisodium;2-oxido-5-[[4-[[6-(8-oxido-3,6-disulfonaphthalen-1-yl)imino-4-phenylimino-1H-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzoate?

The IUPAC name of trisodium;2-oxido-5-[[4-[[6-(8-oxido-3,6-disulfonaphthalen-1-yl)imino-4-phenylimino-1H-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzoate (CID 170847339) is trisodium;2-oxido-5-[[4-[[6-(8-oxido-3,6-disulfonaphthalen-1-yl)imino-4-phenylimino-1H-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzoate.

What is the SMILES notation for trisodium;2-oxido-5-[[4-[[6-(8-oxido-3,6-disulfonaphthalen-1-yl)imino-4-phenylimino-1H-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzoate?

The canonical SMILES for trisodium;2-oxido-5-[[4-[[6-(8-oxido-3,6-disulfonaphthalen-1-yl)imino-4-phenylimino-1H-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzoate is O=C([O-])c1cc(/N=N/c2ccc(Nc3n/c(=N\c4ccccc4)[nH]/c(=N\c4cc(S(=O)(=O)O)cc5cc(S(=O)(=O)O)cc([O-])c45)[nH]3)cc2)ccc1[O-].[Na+].[Na+].[Na+].

What is the InChIKey of trisodium;2-oxido-5-[[4-[[6-(8-oxido-3,6-disulfonaphthalen-1-yl)imino-4-phenylimino-1H-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzoate?

The InChIKey is NOGJIHMFPQNOQW-HVOXWGSBSA-K. The full InChI is InChI=1S/C32H24N8O10S2.3Na/c41-26-11-10-21(14-24(26)29(43)44)40-39-20-8-6-19(7-9-20)34-31-36-30(33-18-4-2-1-3-5-18)37-32(38-31)35-25-15-22(51(45,46)47)12-17-13-23(52(48,49)50)16-27(42)28(17)25;;;/h1-16,41-42H,(H,43,44)(H,45,46,47)(H,48,49,50)(H3,33,34,35,36,37,38);;;/q;3*+1/p-3/b40-39+;;;.

What are the key properties of trisodium;2-oxido-5-[[4-[[6-(8-oxido-3,6-disulfonaphthalen-1-yl)imino-4-phenylimino-1H-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzoate?

trisodium;2-oxido-5-[[4-[[6-(8-oxido-3,6-disulfonaphthalen-1-yl)imino-4-phenylimino-1H-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzoate has a molecular weight of 810.67 g/mol, XLogP of -6.47, 9 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for trisodium;2-oxido-5-[[4-[[6-(8-oxido-3,6-disulfonaphthalen-1-yl)imino-4-phenylimino-1H-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzoate is sourced from PubChem (CID 170847339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).