disodium;N-[5-[[4-[2-(2-ethenylsulfonylethoxy)ethylamino]-6-fluoro-1,3,5-triazin-2-yl]amino]-2-[(4-sulfo-8-sulfonatonaphthalen-2-yl)diazenyl]phenyl]ethanimidate

C27H25FN8Na2O10S3 — CID 170841263

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

disodium;N-[5-[[4-[2-(2-ethenylsulfonylethoxy)ethylamino]-6-fluoro-1,3,5-triazin-2-yl]amino]-2-[(4-sulfo-8-sulfonatonaphthalen-2-yl)diazenyl]phenyl]ethanimidate (PubChem CID 170841263) has the molecular formula C27H25FN8Na2O10S3 and a molecular weight of 782.72 g/mol. Its IUPAC name is disodium;N-[5-[[4-[2-(2-ethenylsulfonylethoxy)ethylamino]-6-fluoro-1,3,5-triazin-2-yl]amino]-2-[(4-sulfo-8-sulfonatonaphthalen-2-yl)diazenyl]phenyl]ethanimidate.

Molecular Properties

• Compound Name: disodium;N-[5-[[4-[2-(2-ethenylsulfonylethoxy)ethylamino]-6-fluoro-1,3,5-triazin-2-yl]amino]-2-[(4-sulfo-8-sulfonatonaphthalen-2-yl)diazenyl]phenyl]ethanimidate
• PubChem CID: 170841263
• Molecular Formula: C27H25FN8Na2O10S3
• Molecular Weight: 782.72 g/mol
• Exact Mass: 782.06
• IUPAC Name: disodium;N-[5-[[4-[2-(2-ethenylsulfonylethoxy)ethylamino]-6-fluoro-1,3,5-triazin-2-yl]amino]-2-[(4-sulfo-8-sulfonatonaphthalen-2-yl)diazenyl]phenyl]ethanimidate
• SMILES: C=CS(=O)(=O)CCOCCNc1nc(F)nc(Nc2ccc(/N=N/c3cc(S(=O)(=O)O)c4cccc(S(=O)(=O)[O-])c4c3)c(/N=C(\C)[O-])c2)n1.[Na+].[Na+]
• InChI: InChI=1S/C27H27FN8O10S3.2Na/c1-3-47(38,39)12-11-46-10-9-29-26-32-25(28)33-27(34-26)31-17-7-8-21(22(14-17)30-16(2)37)36-35-18-13-20-19(24(15-18)49(43,44)45)5-4-6-23(20)48(40,41)42;;/h3-8,13-15H,1,9-12H2,2H3,(H,30,37)(H,40,41,42)(H,43,44,45)(H2,29,31,32,33,34);;/q;2*+1/p-2/b36-35+
• InChIKey: NTPJGGFJOUTEJU-APVPWGIASA-L
• XLogP: -3.12
• TPSA: 277.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.72
LogP ≤ 5	-3.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of disodium;N-[5-[[4-[2-(2-ethenylsulfonylethoxy)ethylamino]-6-fluoro-1,3,5-triazin-2-yl]amino]-2-[(4-sulfo-8-sulfonatonaphthalen-2-yl)diazenyl]phenyl]ethanimidate?

The IUPAC name of disodium;N-[5-[[4-[2-(2-ethenylsulfonylethoxy)ethylamino]-6-fluoro-1,3,5-triazin-2-yl]amino]-2-[(4-sulfo-8-sulfonatonaphthalen-2-yl)diazenyl]phenyl]ethanimidate (CID 170841263) is disodium;N-[5-[[4-[2-(2-ethenylsulfonylethoxy)ethylamino]-6-fluoro-1,3,5-triazin-2-yl]amino]-2-[(4-sulfo-8-sulfonatonaphthalen-2-yl)diazenyl]phenyl]ethanimidate.

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

The canonical SMILES for disodium;N-[5-[[4-[2-(2-ethenylsulfonylethoxy)ethylamino]-6-fluoro-1,3,5-triazin-2-yl]amino]-2-[(4-sulfo-8-sulfonatonaphthalen-2-yl)diazenyl]phenyl]ethanimidate is C=CS(=O)(=O)CCOCCNc1nc(F)nc(Nc2ccc(/N=N/c3cc(S(=O)(=O)O)c4cccc(S(=O)(=O)[O-])c4c3)c(/N=C(\C)[O-])c2)n1.[Na+].[Na+].

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

The InChIKey is NTPJGGFJOUTEJU-APVPWGIASA-L. The full InChI is InChI=1S/C27H27FN8O10S3.2Na/c1-3-47(38,39)12-11-46-10-9-29-26-32-25(28)33-27(34-26)31-17-7-8-21(22(14-17)30-16(2)37)36-35-18-13-20-19(24(15-18)49(43,44)45)5-4-6-23(20)48(40,41)42;;/h3-8,13-15H,1,9-12H2,2H3,(H,30,37)(H,40,41,42)(H,43,44,45)(H2,29,31,32,33,34);;/q;2*+1/p-2/b36-35+;;.

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

disodium;N-[5-[[4-[2-(2-ethenylsulfonylethoxy)ethylamino]-6-fluoro-1,3,5-triazin-2-yl]amino]-2-[(4-sulfo-8-sulfonatonaphthalen-2-yl)diazenyl]phenyl]ethanimidate has a molecular weight of 782.72 g/mol, XLogP of -3.12, 15 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;N-[5-[[4-[2-(2-ethenylsulfonylethoxy)ethylamino]-6-fluoro-1,3,5-triazin-2-yl]amino]-2-[(4-sulfo-8-sulfonatonaphthalen-2-yl)diazenyl]phenyl]ethanimidate is sourced from PubChem (CID 170841263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).