tetrasodium;3-[(1,5-disulfonatonaphthalen-2-yl)diazenyl]-5-[[4-(3-ethenylsulfonylanilino)-6-fluoro-1,3,5-triazin-2-yl]amino]-4-hydroxynaphthalene-2,7-disulfonate

C31H18FN7Na4O15S5 — CID 165360003

About tetrasodium;3-[(1,5-disulfonatonaphthalen-2-yl)diazenyl]-5-[[4-(3-ethenylsulfonylanilino)-6-fluoro-1,3,5-triazin-2-yl]amino]-4-hydroxynaphthalene-2,7-disulfonate

tetrasodium;3-[(1,5-disulfonatonaphthalen-2-yl)diazenyl]-5-[[4-(3-ethenylsulfonylanilino)-6-fluoro-1,3,5-triazin-2-yl]amino]-4-hydroxynaphthalene-2,7-disulfonate (PubChem CID 165360003) has the molecular formula C31H18FN7Na4O15S5 and a molecular weight of 999.81 g/mol. Its IUPAC name is tetrasodium;3-[(1,5-disulfonatonaphthalen-2-yl)diazenyl]-5-[[4-(3-ethenylsulfonylanilino)-6-fluoro-1,3,5-triazin-2-yl]amino]-4-hydroxynaphthalene-2,7-disulfonate.

Molecular Properties

• Compound Name: tetrasodium;3-[(1,5-disulfonatonaphthalen-2-yl)diazenyl]-5-[[4-(3-ethenylsulfonylanilino)-6-fluoro-1,3,5-triazin-2-yl]amino]-4-hydroxynaphthalene-2,7-disulfonate
• PubChem CID: 165360003
• Molecular Formula: C31H18FN7Na4O15S5
• Molecular Weight: 999.81 g/mol
• Exact Mass: 998.90
• IUPAC Name: tetrasodium;3-[(1,5-disulfonatonaphthalen-2-yl)diazenyl]-5-[[4-(3-ethenylsulfonylanilino)-6-fluoro-1,3,5-triazin-2-yl]amino]-4-hydroxynaphthalene-2,7-disulfonate
• SMILES: C=CS(=O)(=O)c1cccc(Nc2nc(F)nc(Nc3cc(S(=O)(=O)[O-])cc4cc(S(=O)(=O)[O-])c(/N=N/c5ccc6c(S(=O)(=O)[O-])cccc6c5S(=O)(=O)[O-])c(O)c34)n2)c1.[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C31H22FN7O15S5.4Na/c1-2-55(41,42)17-6-3-5-16(13-17)33-30-35-29(32)36-31(37-30)34-22-14-18(56(43,44)45)11-15-12-24(58(49,50)51)26(27(40)25(15)22)39-38-21-10-9-19-20(28(21)59(52,53)54)7-4-8-23(19)57(46,47)48;;;;/h2-14,40H,1H2,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H2,33,34,35,36,37);;;;/q;4*+1/p-4/b39-38+
• InChIKey: IMZCJEVYFLEQSV-LLAJLYISSA-J
• XLogP: -8.53
• TPSA: 370.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	999.81
LogP ≤ 5	-8.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

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 tetrasodium;3-[(1,5-disulfonatonaphthalen-2-yl)diazenyl]-5-[[4-(3-ethenylsulfonylanilino)-6-fluoro-1,3,5-triazin-2-yl]amino]-4-hydroxynaphthalene-2,7-disulfonate?

The IUPAC name of tetrasodium;3-[(1,5-disulfonatonaphthalen-2-yl)diazenyl]-5-[[4-(3-ethenylsulfonylanilino)-6-fluoro-1,3,5-triazin-2-yl]amino]-4-hydroxynaphthalene-2,7-disulfonate (CID 165360003) is tetrasodium;3-[(1,5-disulfonatonaphthalen-2-yl)diazenyl]-5-[[4-(3-ethenylsulfonylanilino)-6-fluoro-1,3,5-triazin-2-yl]amino]-4-hydroxynaphthalene-2,7-disulfonate.

What is the SMILES notation for tetrasodium;3-[(1,5-disulfonatonaphthalen-2-yl)diazenyl]-5-[[4-(3-ethenylsulfonylanilino)-6-fluoro-1,3,5-triazin-2-yl]amino]-4-hydroxynaphthalene-2,7-disulfonate?

The canonical SMILES for tetrasodium;3-[(1,5-disulfonatonaphthalen-2-yl)diazenyl]-5-[[4-(3-ethenylsulfonylanilino)-6-fluoro-1,3,5-triazin-2-yl]amino]-4-hydroxynaphthalene-2,7-disulfonate is C=CS(=O)(=O)c1cccc(Nc2nc(F)nc(Nc3cc(S(=O)(=O)[O-])cc4cc(S(=O)(=O)[O-])c(/N=N/c5ccc6c(S(=O)(=O)[O-])cccc6c5S(=O)(=O)[O-])c(O)c34)n2)c1.[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of tetrasodium;3-[(1,5-disulfonatonaphthalen-2-yl)diazenyl]-5-[[4-(3-ethenylsulfonylanilino)-6-fluoro-1,3,5-triazin-2-yl]amino]-4-hydroxynaphthalene-2,7-disulfonate?

The InChIKey is IMZCJEVYFLEQSV-LLAJLYISSA-J. The full InChI is InChI=1S/C31H22FN7O15S5.4Na/c1-2-55(41,42)17-6-3-5-16(13-17)33-30-35-29(32)36-31(37-30)34-22-14-18(56(43,44)45)11-15-12-24(58(49,50)51)26(27(40)25(15)22)39-38-21-10-9-19-20(28(21)59(52,53)54)7-4-8-23(19)57(46,47)48;;;;/h2-14,40H,1H2,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H2,33,34,35,36,37);;;;/q;4*+1/p-4/b39-38+;;;;.

What are the key properties of tetrasodium;3-[(1,5-disulfonatonaphthalen-2-yl)diazenyl]-5-[[4-(3-ethenylsulfonylanilino)-6-fluoro-1,3,5-triazin-2-yl]amino]-4-hydroxynaphthalene-2,7-disulfonate?

tetrasodium;3-[(1,5-disulfonatonaphthalen-2-yl)diazenyl]-5-[[4-(3-ethenylsulfonylanilino)-6-fluoro-1,3,5-triazin-2-yl]amino]-4-hydroxynaphthalene-2,7-disulfonate has a molecular weight of 999.81 g/mol, XLogP of -8.53, 12 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for tetrasodium;3-[(1,5-disulfonatonaphthalen-2-yl)diazenyl]-5-[[4-(3-ethenylsulfonylanilino)-6-fluoro-1,3,5-triazin-2-yl]amino]-4-hydroxynaphthalene-2,7-disulfonate is sourced from PubChem (CID 165360003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).