disodium;N-[2-[(4,8-disulfonaphthalen-2-yl)diazenyl]-5-[(4-fluoro-6-oxido-1,3,5-triazin-2-yl)amino]phenyl]ethanimidate

C21H14FN7Na2O8S2 — CID 101147844

About disodium;N-[2-[(4,8-disulfonaphthalen-2-yl)diazenyl]-5-[(4-fluoro-6-oxido-1,3,5-triazin-2-yl)amino]phenyl]ethanimidate

disodium;N-[2-[(4,8-disulfonaphthalen-2-yl)diazenyl]-5-[(4-fluoro-6-oxido-1,3,5-triazin-2-yl)amino]phenyl]ethanimidate (PubChem CID 101147844) has the molecular formula C21H14FN7Na2O8S2 and a molecular weight of 621.50 g/mol. Its IUPAC name is disodium;N-[2-[(4,8-disulfonaphthalen-2-yl)diazenyl]-5-[(4-fluoro-6-oxido-1,3,5-triazin-2-yl)amino]phenyl]ethanimidate.

Molecular Properties

• Compound Name: disodium;N-[2-[(4,8-disulfonaphthalen-2-yl)diazenyl]-5-[(4-fluoro-6-oxido-1,3,5-triazin-2-yl)amino]phenyl]ethanimidate
• PubChem CID: 101147844
• Molecular Formula: C21H14FN7Na2O8S2
• Molecular Weight: 621.50 g/mol
• Exact Mass: 621.01
• IUPAC Name: disodium;N-[2-[(4,8-disulfonaphthalen-2-yl)diazenyl]-5-[(4-fluoro-6-oxido-1,3,5-triazin-2-yl)amino]phenyl]ethanimidate
• SMILES: C/C([O-])=N\c1cc(Nc2nc([O-])nc(F)n2)ccc1/N=N/c1cc(S(=O)(=O)O)c2cccc(S(=O)(=O)O)c2c1.[Na+].[Na+]
• InChI: InChI=1S/C21H16FN7O8S2.2Na/c1-10(30)23-16-8-11(24-20-25-19(22)26-21(31)27-20)5-6-15(16)29-28-12-7-14-13(18(9-12)39(35,36)37)3-2-4-17(14)38(32,33)34;;/h2-9H,1H3,(H,23,30)(H,32,33,34)(H,35,36,37)(H2,24,25,26,27,31);;/q;2*+1/p-2/b29-28+
• InChIKey: JBDOKXAYOIGQMR-NTDCDQSISA-L
• XLogP: -3.69
• TPSA: 242.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.50
LogP ≤ 5	-3.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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-[2-[(4,8-disulfonaphthalen-2-yl)diazenyl]-5-[(4-fluoro-6-oxido-1,3,5-triazin-2-yl)amino]phenyl]ethanimidate?

The IUPAC name of disodium;N-[2-[(4,8-disulfonaphthalen-2-yl)diazenyl]-5-[(4-fluoro-6-oxido-1,3,5-triazin-2-yl)amino]phenyl]ethanimidate (CID 101147844) is disodium;N-[2-[(4,8-disulfonaphthalen-2-yl)diazenyl]-5-[(4-fluoro-6-oxido-1,3,5-triazin-2-yl)amino]phenyl]ethanimidate.

What is the SMILES notation for disodium;N-[2-[(4,8-disulfonaphthalen-2-yl)diazenyl]-5-[(4-fluoro-6-oxido-1,3,5-triazin-2-yl)amino]phenyl]ethanimidate?

The canonical SMILES for disodium;N-[2-[(4,8-disulfonaphthalen-2-yl)diazenyl]-5-[(4-fluoro-6-oxido-1,3,5-triazin-2-yl)amino]phenyl]ethanimidate is C/C([O-])=N\c1cc(Nc2nc([O-])nc(F)n2)ccc1/N=N/c1cc(S(=O)(=O)O)c2cccc(S(=O)(=O)O)c2c1.[Na+].[Na+].

What is the InChIKey of disodium;N-[2-[(4,8-disulfonaphthalen-2-yl)diazenyl]-5-[(4-fluoro-6-oxido-1,3,5-triazin-2-yl)amino]phenyl]ethanimidate?

The InChIKey is JBDOKXAYOIGQMR-NTDCDQSISA-L. The full InChI is InChI=1S/C21H16FN7O8S2.2Na/c1-10(30)23-16-8-11(24-20-25-19(22)26-21(31)27-20)5-6-15(16)29-28-12-7-14-13(18(9-12)39(35,36)37)3-2-4-17(14)38(32,33)34;;/h2-9H,1H3,(H,23,30)(H,32,33,34)(H,35,36,37)(H2,24,25,26,27,31);;/q;2*+1/p-2/b29-28+;;.

What are the key properties of disodium;N-[2-[(4,8-disulfonaphthalen-2-yl)diazenyl]-5-[(4-fluoro-6-oxido-1,3,5-triazin-2-yl)amino]phenyl]ethanimidate?

disodium;N-[2-[(4,8-disulfonaphthalen-2-yl)diazenyl]-5-[(4-fluoro-6-oxido-1,3,5-triazin-2-yl)amino]phenyl]ethanimidate has a molecular weight of 621.50 g/mol, XLogP of -3.69, 7 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;N-[2-[(4,8-disulfonaphthalen-2-yl)diazenyl]-5-[(4-fluoro-6-oxido-1,3,5-triazin-2-yl)amino]phenyl]ethanimidate is sourced from PubChem (CID 101147844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).