3-[[4-[[4-chloro-6-[2-[[4-fluoro-6-[4-(1-sulfanyloxysulfonyloxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]propylamino]-1,3,5-triazin-2-yl]amino]-5-sulfonaphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonic acid

C37H32ClFN12O15S6 — CID 59824264

About 3-[[4-[[4-chloro-6-[2-[[4-fluoro-6-[4-(1-sulfanyloxysulfonyloxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]propylamino]-1,3,5-triazin-2-yl]amino]-5-sulfonaphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonic acid

3-[[4-[[4-chloro-6-[2-[[4-fluoro-6-[4-(1-sulfanyloxysulfonyloxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]propylamino]-1,3,5-triazin-2-yl]amino]-5-sulfonaphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonic acid (PubChem CID 59824264) has the molecular formula C37H32ClFN12O15S6 and a molecular weight of 1131.58 g/mol. Its IUPAC name is 3-[[4-[[4-chloro-6-[2-[[4-fluoro-6-[4-(1-sulfanyloxysulfonyloxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]propylamino]-1,3,5-triazin-2-yl]amino]-5-sulfonaphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonic acid.

Molecular Properties

• Compound Name: 3-[[4-[[4-chloro-6-[2-[[4-fluoro-6-[4-(1-sulfanyloxysulfonyloxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]propylamino]-1,3,5-triazin-2-yl]amino]-5-sulfonaphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonic acid
• PubChem CID: 59824264
• Molecular Formula: C37H32ClFN12O15S6
• Molecular Weight: 1131.58 g/mol
• Exact Mass: 1130.01
• IUPAC Name: 3-[[4-[[4-chloro-6-[2-[[4-fluoro-6-[4-(1-sulfanyloxysulfonyloxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]propylamino]-1,3,5-triazin-2-yl]amino]-5-sulfonaphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonic acid
• SMILES: CC(CNc1nc(Cl)nc(Nc2ccc(/N=N/c3cc(S(=O)(=O)O)c4cccc(S(=O)(=O)O)c4c3)c3cccc(S(=O)(=O)O)c23)n1)Nc1nc(F)nc(Nc2ccc(S(=O)(=O)C(C)OS(=O)(=O)OS)cc2)n1
• InChI: InChI=1S/C37H32ClFN12O15S6/c1-18(41-35-46-33(39)47-36(49-35)42-20-9-11-22(12-10-20)68(52,53)19(2)65-72(63,64)66-67)17-40-34-44-32(38)45-37(48-34)43-27-14-13-26(24-6-4-8-29(31(24)27)70(57,58)59)51-50-21-15-25-23(30(16-21)71(60,61)62)5-3-7-28(25)69(54,55)56/h3-16,18-19,67H,17H2,1-2H3,(H,54,55,56)(H,57,58,59)(H,60,61,62)(H2,40,43,44,45,48)(H2,41,42,46,47,49)/b51-50+
• InChIKey: QNQDDHJAADTHSV-VPWQGRENSA-N
• XLogP: 5.95
• TPSA: 400.03 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 25
• Rotatable Bonds: 19
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1131.58
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	25

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'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[4-chloro-6-[2-[[4-fluoro-6-[4-(1-sulfanyloxysulfonyloxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]propylamino]-1,3,5-triazin-2-yl]amino]-5-sulfonaphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonic acid?

The IUPAC name of 3-[[4-[[4-chloro-6-[2-[[4-fluoro-6-[4-(1-sulfanyloxysulfonyloxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]propylamino]-1,3,5-triazin-2-yl]amino]-5-sulfonaphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonic acid (CID 59824264) is 3-[[4-[[4-chloro-6-[2-[[4-fluoro-6-[4-(1-sulfanyloxysulfonyloxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]propylamino]-1,3,5-triazin-2-yl]amino]-5-sulfonaphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonic acid.

What is the SMILES notation for 3-[[4-[[4-chloro-6-[2-[[4-fluoro-6-[4-(1-sulfanyloxysulfonyloxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]propylamino]-1,3,5-triazin-2-yl]amino]-5-sulfonaphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonic acid?

The canonical SMILES for 3-[[4-[[4-chloro-6-[2-[[4-fluoro-6-[4-(1-sulfanyloxysulfonyloxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]propylamino]-1,3,5-triazin-2-yl]amino]-5-sulfonaphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonic acid is CC(CNc1nc(Cl)nc(Nc2ccc(/N=N/c3cc(S(=O)(=O)O)c4cccc(S(=O)(=O)O)c4c3)c3cccc(S(=O)(=O)O)c23)n1)Nc1nc(F)nc(Nc2ccc(S(=O)(=O)C(C)OS(=O)(=O)OS)cc2)n1.

What is the InChIKey of 3-[[4-[[4-chloro-6-[2-[[4-fluoro-6-[4-(1-sulfanyloxysulfonyloxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]propylamino]-1,3,5-triazin-2-yl]amino]-5-sulfonaphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonic acid?

The InChIKey is QNQDDHJAADTHSV-VPWQGRENSA-N. The full InChI is InChI=1S/C37H32ClFN12O15S6/c1-18(41-35-46-33(39)47-36(49-35)42-20-9-11-22(12-10-20)68(52,53)19(2)65-72(63,64)66-67)17-40-34-44-32(38)45-37(48-34)43-27-14-13-26(24-6-4-8-29(31(24)27)70(57,58)59)51-50-21-15-25-23(30(16-21)71(60,61)62)5-3-7-28(25)69(54,55)56/h3-16,18-19,67H,17H2,1-2H3,(H,54,55,56)(H,57,58,59)(H,60,61,62)(H2,40,43,44,45,48)(H2,41,42,46,47,49)/b51-50+.

What are the key properties of 3-[[4-[[4-chloro-6-[2-[[4-fluoro-6-[4-(1-sulfanyloxysulfonyloxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]propylamino]-1,3,5-triazin-2-yl]amino]-5-sulfonaphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonic acid?

3-[[4-[[4-chloro-6-[2-[[4-fluoro-6-[4-(1-sulfanyloxysulfonyloxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]propylamino]-1,3,5-triazin-2-yl]amino]-5-sulfonaphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonic acid has a molecular weight of 1131.58 g/mol, XLogP of 5.95, 19 rotatable bonds, 8 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[4-chloro-6-[2-[[4-fluoro-6-[4-(1-sulfanyloxysulfonyloxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]propylamino]-1,3,5-triazin-2-yl]amino]-5-sulfonaphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonic acid is sourced from PubChem (CID 59824264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).