disodium;N-[7-[[2-methyl-5-(phenylsulfamoyl)phenyl]diazenyl]-8-oxido-3,6-disulfonaphthalen-1-yl]ethanimidate

C25H20N4Na2O10S3 — CID 102058759

About disodium;N-[7-[[2-methyl-5-(phenylsulfamoyl)phenyl]diazenyl]-8-oxido-3,6-disulfonaphthalen-1-yl]ethanimidate

disodium;N-[7-[[2-methyl-5-(phenylsulfamoyl)phenyl]diazenyl]-8-oxido-3,6-disulfonaphthalen-1-yl]ethanimidate (PubChem CID 102058759) has the molecular formula C25H20N4Na2O10S3 and a molecular weight of 678.63 g/mol. Its IUPAC name is disodium;N-[7-[[2-methyl-5-(phenylsulfamoyl)phenyl]diazenyl]-8-oxido-3,6-disulfonaphthalen-1-yl]ethanimidate.

Molecular Properties

• Compound Name: disodium;N-[7-[[2-methyl-5-(phenylsulfamoyl)phenyl]diazenyl]-8-oxido-3,6-disulfonaphthalen-1-yl]ethanimidate
• PubChem CID: 102058759
• Molecular Formula: C25H20N4Na2O10S3
• Molecular Weight: 678.63 g/mol
• Exact Mass: 678.01
• IUPAC Name: disodium;N-[7-[[2-methyl-5-(phenylsulfamoyl)phenyl]diazenyl]-8-oxido-3,6-disulfonaphthalen-1-yl]ethanimidate
• SMILES: C/C([O-])=N\c1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3cc(S(=O)(=O)Nc4ccccc4)ccc3C)c([O-])c12.[Na+].[Na+]
• InChI: InChI=1S/C25H22N4O10S3.2Na/c1-14-8-9-18(40(32,33)29-17-6-4-3-5-7-17)12-20(14)27-28-24-22(42(37,38)39)11-16-10-19(41(34,35)36)13-21(26-15(2)30)23(16)25(24)31;;/h3-13,29,31H,1-2H3,(H,26,30)(H,34,35,36)(H,37,38,39);;/q;2*+1/p-2/b28-27+
• InChIKey: RTRHLOYNAHGFKB-JZYARHMISA-L
• XLogP: -2.65
• TPSA: 238.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.63
LogP ≤ 5	-2.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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;N-[7-[[2-methyl-5-(phenylsulfamoyl)phenyl]diazenyl]-8-oxido-3,6-disulfonaphthalen-1-yl]ethanimidate?

The IUPAC name of disodium;N-[7-[[2-methyl-5-(phenylsulfamoyl)phenyl]diazenyl]-8-oxido-3,6-disulfonaphthalen-1-yl]ethanimidate (CID 102058759) is disodium;N-[7-[[2-methyl-5-(phenylsulfamoyl)phenyl]diazenyl]-8-oxido-3,6-disulfonaphthalen-1-yl]ethanimidate.

What is the SMILES notation for disodium;N-[7-[[2-methyl-5-(phenylsulfamoyl)phenyl]diazenyl]-8-oxido-3,6-disulfonaphthalen-1-yl]ethanimidate?

The canonical SMILES for disodium;N-[7-[[2-methyl-5-(phenylsulfamoyl)phenyl]diazenyl]-8-oxido-3,6-disulfonaphthalen-1-yl]ethanimidate is C/C([O-])=N\c1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3cc(S(=O)(=O)Nc4ccccc4)ccc3C)c([O-])c12.[Na+].[Na+].

What is the InChIKey of disodium;N-[7-[[2-methyl-5-(phenylsulfamoyl)phenyl]diazenyl]-8-oxido-3,6-disulfonaphthalen-1-yl]ethanimidate?

The InChIKey is RTRHLOYNAHGFKB-JZYARHMISA-L. The full InChI is InChI=1S/C25H22N4O10S3.2Na/c1-14-8-9-18(40(32,33)29-17-6-4-3-5-7-17)12-20(14)27-28-24-22(42(37,38)39)11-16-10-19(41(34,35)36)13-21(26-15(2)30)23(16)25(24)31;;/h3-13,29,31H,1-2H3,(H,26,30)(H,34,35,36)(H,37,38,39);;/q;2*+1/p-2/b28-27+;;.

What are the key properties of disodium;N-[7-[[2-methyl-5-(phenylsulfamoyl)phenyl]diazenyl]-8-oxido-3,6-disulfonaphthalen-1-yl]ethanimidate?

disodium;N-[7-[[2-methyl-5-(phenylsulfamoyl)phenyl]diazenyl]-8-oxido-3,6-disulfonaphthalen-1-yl]ethanimidate has a molecular weight of 678.63 g/mol, XLogP of -2.65, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;N-[7-[[2-methyl-5-(phenylsulfamoyl)phenyl]diazenyl]-8-oxido-3,6-disulfonaphthalen-1-yl]ethanimidate is sourced from PubChem (CID 102058759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).