disodium;6-[[hydroxy-[4-[C-hydroxy-N-(5-oxido-6-phenyldiazenyl-7-sulfonaphthalen-2-yl)carbonimidoyl]phenyl]methylidene]amino]-2-phenyldiazenyl-3-sulfonaphthalen-1-olate

C40H26N6Na2O10S2 — CID 136825537

About disodium;6-[[hydroxy-[4-[C-hydroxy-N-(5-oxido-6-phenyldiazenyl-7-sulfonaphthalen-2-yl)carbonimidoyl]phenyl]methylidene]amino]-2-phenyldiazenyl-3-sulfonaphthalen-1-olate

disodium;6-[[hydroxy-[4-[C-hydroxy-N-(5-oxido-6-phenyldiazenyl-7-sulfonaphthalen-2-yl)carbonimidoyl]phenyl]methylidene]amino]-2-phenyldiazenyl-3-sulfonaphthalen-1-olate (PubChem CID 136825537) has the molecular formula C40H26N6Na2O10S2 and a molecular weight of 860.79 g/mol. Its IUPAC name is disodium;6-[[hydroxy-[4-[C-hydroxy-N-(5-oxido-6-phenyldiazenyl-7-sulfonaphthalen-2-yl)carbonimidoyl]phenyl]methylidene]amino]-2-phenyldiazenyl-3-sulfonaphthalen-1-olate.

Molecular Properties

• Compound Name: disodium;6-[[hydroxy-[4-[C-hydroxy-N-(5-oxido-6-phenyldiazenyl-7-sulfonaphthalen-2-yl)carbonimidoyl]phenyl]methylidene]amino]-2-phenyldiazenyl-3-sulfonaphthalen-1-olate
• PubChem CID: 136825537
• Molecular Formula: C40H26N6Na2O10S2
• Molecular Weight: 860.79 g/mol
• Exact Mass: 860.09
• IUPAC Name: disodium;6-[[hydroxy-[4-[C-hydroxy-N-(5-oxido-6-phenyldiazenyl-7-sulfonaphthalen-2-yl)carbonimidoyl]phenyl]methylidene]amino]-2-phenyldiazenyl-3-sulfonaphthalen-1-olate
• SMILES: O=S(=O)(O)c1cc2cc(/N=C(\O)c3ccc(/C(O)=N/c4ccc5c([O-])c(/N=N/c6ccccc6)c(S(=O)(=O)O)cc5c4)cc3)ccc2c([O-])c1/N=N/c1ccccc1.[Na+].[Na+]
• InChI: InChI=1S/C40H28N6O10S2.2Na/c47-37-31-17-15-29(19-25(31)21-33(57(51,52)53)35(37)45-43-27-7-3-1-4-8-27)41-39(49)23-11-13-24(14-12-23)40(50)42-30-16-18-32-26(20-30)22-34(58(54,55)56)36(38(32)48)46-44-28-9-5-2-6-10-28;;/h1-22,47-48H,(H,41,49)(H,42,50)(H,51,52,53)(H,54,55,56);;/q;2*+1/p-2/b45-43+,46-44+
• InChIKey: NWVFEZTVTMLXTC-KDUZSUQQSA-L
• XLogP: 2.74
• TPSA: 269.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	860.79
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium;6-[[hydroxy-[4-[C-hydroxy-N-(5-oxido-6-phenyldiazenyl-7-sulfonaphthalen-2-yl)carbonimidoyl]phenyl]methylidene]amino]-2-phenyldiazenyl-3-sulfonaphthalen-1-olate?

The IUPAC name of disodium;6-[[hydroxy-[4-[C-hydroxy-N-(5-oxido-6-phenyldiazenyl-7-sulfonaphthalen-2-yl)carbonimidoyl]phenyl]methylidene]amino]-2-phenyldiazenyl-3-sulfonaphthalen-1-olate (CID 136825537) is disodium;6-[[hydroxy-[4-[C-hydroxy-N-(5-oxido-6-phenyldiazenyl-7-sulfonaphthalen-2-yl)carbonimidoyl]phenyl]methylidene]amino]-2-phenyldiazenyl-3-sulfonaphthalen-1-olate.

What is the SMILES notation for disodium;6-[[hydroxy-[4-[C-hydroxy-N-(5-oxido-6-phenyldiazenyl-7-sulfonaphthalen-2-yl)carbonimidoyl]phenyl]methylidene]amino]-2-phenyldiazenyl-3-sulfonaphthalen-1-olate?

The canonical SMILES for disodium;6-[[hydroxy-[4-[C-hydroxy-N-(5-oxido-6-phenyldiazenyl-7-sulfonaphthalen-2-yl)carbonimidoyl]phenyl]methylidene]amino]-2-phenyldiazenyl-3-sulfonaphthalen-1-olate is O=S(=O)(O)c1cc2cc(/N=C(\O)c3ccc(/C(O)=N/c4ccc5c([O-])c(/N=N/c6ccccc6)c(S(=O)(=O)O)cc5c4)cc3)ccc2c([O-])c1/N=N/c1ccccc1.[Na+].[Na+].

What is the InChIKey of disodium;6-[[hydroxy-[4-[C-hydroxy-N-(5-oxido-6-phenyldiazenyl-7-sulfonaphthalen-2-yl)carbonimidoyl]phenyl]methylidene]amino]-2-phenyldiazenyl-3-sulfonaphthalen-1-olate?

The InChIKey is NWVFEZTVTMLXTC-KDUZSUQQSA-L. The full InChI is InChI=1S/C40H28N6O10S2.2Na/c47-37-31-17-15-29(19-25(31)21-33(57(51,52)53)35(37)45-43-27-7-3-1-4-8-27)41-39(49)23-11-13-24(14-12-23)40(50)42-30-16-18-32-26(20-30)22-34(58(54,55)56)36(38(32)48)46-44-28-9-5-2-6-10-28;;/h1-22,47-48H,(H,41,49)(H,42,50)(H,51,52,53)(H,54,55,56);;/q;2*+1/p-2/b45-43+,46-44+;;.

What are the key properties of disodium;6-[[hydroxy-[4-[C-hydroxy-N-(5-oxido-6-phenyldiazenyl-7-sulfonaphthalen-2-yl)carbonimidoyl]phenyl]methylidene]amino]-2-phenyldiazenyl-3-sulfonaphthalen-1-olate?

disodium;6-[[hydroxy-[4-[C-hydroxy-N-(5-oxido-6-phenyldiazenyl-7-sulfonaphthalen-2-yl)carbonimidoyl]phenyl]methylidene]amino]-2-phenyldiazenyl-3-sulfonaphthalen-1-olate has a molecular weight of 860.79 g/mol, XLogP of 2.74, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;6-[[hydroxy-[4-[C-hydroxy-N-(5-oxido-6-phenyldiazenyl-7-sulfonaphthalen-2-yl)carbonimidoyl]phenyl]methylidene]amino]-2-phenyldiazenyl-3-sulfonaphthalen-1-olate is sourced from PubChem (CID 136825537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).