disodium;7-[[4-[(8-oxido-7-phenyldiazenyl-6-sulfonaphthalen-2-yl)carbamoyl]benzoyl]amino]-2-phenyldiazenyl-3-sulfonaphthalen-1-olate

C40H26N6Na2O10S2 — CID 101227538

About disodium;7-[[4-[(8-oxido-7-phenyldiazenyl-6-sulfonaphthalen-2-yl)carbamoyl]benzoyl]amino]-2-phenyldiazenyl-3-sulfonaphthalen-1-olate

disodium;7-[[4-[(8-oxido-7-phenyldiazenyl-6-sulfonaphthalen-2-yl)carbamoyl]benzoyl]amino]-2-phenyldiazenyl-3-sulfonaphthalen-1-olate (PubChem CID 101227538) has the molecular formula C40H26N6Na2O10S2 and a molecular weight of 860.79 g/mol. Its IUPAC name is disodium;7-[[4-[(8-oxido-7-phenyldiazenyl-6-sulfonaphthalen-2-yl)carbamoyl]benzoyl]amino]-2-phenyldiazenyl-3-sulfonaphthalen-1-olate.

Molecular Properties

• Compound Name: disodium;7-[[4-[(8-oxido-7-phenyldiazenyl-6-sulfonaphthalen-2-yl)carbamoyl]benzoyl]amino]-2-phenyldiazenyl-3-sulfonaphthalen-1-olate
• PubChem CID: 101227538
• Molecular Formula: C40H26N6Na2O10S2
• Molecular Weight: 860.79 g/mol
• Exact Mass: 860.09
• IUPAC Name: disodium;7-[[4-[(8-oxido-7-phenyldiazenyl-6-sulfonaphthalen-2-yl)carbamoyl]benzoyl]amino]-2-phenyldiazenyl-3-sulfonaphthalen-1-olate
• SMILES: O=C(Nc1ccc2cc(S(=O)(=O)O)c(/N=N/c3ccccc3)c([O-])c2c1)c1ccc(C(=O)Nc2ccc3cc(S(=O)(=O)O)c(/N=N/c4ccccc4)c([O-])c3c2)cc1.[Na+].[Na+]
• InChI: InChI=1S/C40H28N6O10S2.2Na/c47-37-31-21-29(17-15-25(31)19-33(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)42-30-18-16-26-20-34(58(54,55)56)36(38(48)32(26)22-30)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: DVJFWEYLGCWTTK-KDUZSUQQSA-L
• XLogP: 1.98
• TPSA: 262.50 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	1.98
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium;7-[[4-[(8-oxido-7-phenyldiazenyl-6-sulfonaphthalen-2-yl)carbamoyl]benzoyl]amino]-2-phenyldiazenyl-3-sulfonaphthalen-1-olate?

The IUPAC name of disodium;7-[[4-[(8-oxido-7-phenyldiazenyl-6-sulfonaphthalen-2-yl)carbamoyl]benzoyl]amino]-2-phenyldiazenyl-3-sulfonaphthalen-1-olate (CID 101227538) is disodium;7-[[4-[(8-oxido-7-phenyldiazenyl-6-sulfonaphthalen-2-yl)carbamoyl]benzoyl]amino]-2-phenyldiazenyl-3-sulfonaphthalen-1-olate.

What is the SMILES notation for disodium;7-[[4-[(8-oxido-7-phenyldiazenyl-6-sulfonaphthalen-2-yl)carbamoyl]benzoyl]amino]-2-phenyldiazenyl-3-sulfonaphthalen-1-olate?

The canonical SMILES for disodium;7-[[4-[(8-oxido-7-phenyldiazenyl-6-sulfonaphthalen-2-yl)carbamoyl]benzoyl]amino]-2-phenyldiazenyl-3-sulfonaphthalen-1-olate is O=C(Nc1ccc2cc(S(=O)(=O)O)c(/N=N/c3ccccc3)c([O-])c2c1)c1ccc(C(=O)Nc2ccc3cc(S(=O)(=O)O)c(/N=N/c4ccccc4)c([O-])c3c2)cc1.[Na+].[Na+].

What is the InChIKey of disodium;7-[[4-[(8-oxido-7-phenyldiazenyl-6-sulfonaphthalen-2-yl)carbamoyl]benzoyl]amino]-2-phenyldiazenyl-3-sulfonaphthalen-1-olate?

The InChIKey is DVJFWEYLGCWTTK-KDUZSUQQSA-L. The full InChI is InChI=1S/C40H28N6O10S2.2Na/c47-37-31-21-29(17-15-25(31)19-33(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)42-30-18-16-26-20-34(58(54,55)56)36(38(48)32(26)22-30)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;7-[[4-[(8-oxido-7-phenyldiazenyl-6-sulfonaphthalen-2-yl)carbamoyl]benzoyl]amino]-2-phenyldiazenyl-3-sulfonaphthalen-1-olate?

disodium;7-[[4-[(8-oxido-7-phenyldiazenyl-6-sulfonaphthalen-2-yl)carbamoyl]benzoyl]amino]-2-phenyldiazenyl-3-sulfonaphthalen-1-olate has a molecular weight of 860.79 g/mol, XLogP of 1.98, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;7-[[4-[(8-oxido-7-phenyldiazenyl-6-sulfonaphthalen-2-yl)carbamoyl]benzoyl]amino]-2-phenyldiazenyl-3-sulfonaphthalen-1-olate is sourced from PubChem (CID 101227538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).