3-[[4-[[4-[[4-[4-[[4-[(4,8-disulfonaphthalen-2-yl)sulfamoyl]phenyl]diazenyl]-3-methylanilino]-6-hydroxy-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]phenyl]sulfonylamino]naphthalene-1,5-disulfonic acid

C49H39N11O17S6 — CID 135965486

About 3-[[4-[[4-[[4-[4-[[4-[(4,8-disulfonaphthalen-2-yl)sulfamoyl]phenyl]diazenyl]-3-methylanilino]-6-hydroxy-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]phenyl]sulfonylamino]naphthalene-1,5-disulfonic acid

3-[[4-[[4-[[4-[4-[[4-[(4,8-disulfonaphthalen-2-yl)sulfamoyl]phenyl]diazenyl]-3-methylanilino]-6-hydroxy-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]phenyl]sulfonylamino]naphthalene-1,5-disulfonic acid (PubChem CID 135965486) has the molecular formula C49H39N11O17S6 and a molecular weight of 1246.31 g/mol. Its IUPAC name is 3-[[4-[[4-[[4-[4-[[4-[(4,8-disulfonaphthalen-2-yl)sulfamoyl]phenyl]diazenyl]-3-methylanilino]-6-hydroxy-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]phenyl]sulfonylamino]naphthalene-1,5-disulfonic acid.

Molecular Properties

• Compound Name: 3-[[4-[[4-[[4-[4-[[4-[(4,8-disulfonaphthalen-2-yl)sulfamoyl]phenyl]diazenyl]-3-methylanilino]-6-hydroxy-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]phenyl]sulfonylamino]naphthalene-1,5-disulfonic acid
• PubChem CID: 135965486
• Molecular Formula: C49H39N11O17S6
• Molecular Weight: 1246.31 g/mol
• Exact Mass: 1245.08
• IUPAC Name: 3-[[4-[[4-[[4-[4-[[4-[(4,8-disulfonaphthalen-2-yl)sulfamoyl]phenyl]diazenyl]-3-methylanilino]-6-hydroxy-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]phenyl]sulfonylamino]naphthalene-1,5-disulfonic acid
• SMILES: Cc1cc(Nc2nc(O)nc(Nc3ccc(/N=N/c4ccc(S(=O)(=O)Nc5cc(S(=O)(=O)O)c6cccc(S(=O)(=O)O)c6c5)cc4)c(C)c3)n2)ccc1/N=N/c1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)O)c3cccc(S(=O)(=O)O)c3c2)cc1
• InChI: InChI=1S/C49H39N11O17S6/c1-27-21-31(13-19-41(27)57-55-29-9-15-35(16-10-29)78(62,63)59-33-23-39-37(45(25-33)82(72,73)74)5-3-7-43(39)80(66,67)68)50-47-52-48(54-49(61)53-47)51-32-14-20-42(28(2)22-32)58-56-30-11-17-36(18-12-30)79(64,65)60-34-24-40-38(46(26-34)83(75,76)77)6-4-8-44(40)81(69,70)71/h3-26,59-60H,1-2H3,(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H3,50,51,52,53,54,61)/b57-55+,58-56+
• InChIKey: JDZLAOKVXLXIRV-NCCSDIRBSA-N
• XLogP: 9.41
• TPSA: 442.22 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 22
• Rotatable Bonds: 18
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1246.31
LogP ≤ 5	9.41
H-Bond Donors ≤ 5	9
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 3-[[4-[[4-[[4-[4-[[4-[(4,8-disulfonaphthalen-2-yl)sulfamoyl]phenyl]diazenyl]-3-methylanilino]-6-hydroxy-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]phenyl]sulfonylamino]naphthalene-1,5-disulfonic acid?

The IUPAC name of 3-[[4-[[4-[[4-[4-[[4-[(4,8-disulfonaphthalen-2-yl)sulfamoyl]phenyl]diazenyl]-3-methylanilino]-6-hydroxy-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]phenyl]sulfonylamino]naphthalene-1,5-disulfonic acid (CID 135965486) is 3-[[4-[[4-[[4-[4-[[4-[(4,8-disulfonaphthalen-2-yl)sulfamoyl]phenyl]diazenyl]-3-methylanilino]-6-hydroxy-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]phenyl]sulfonylamino]naphthalene-1,5-disulfonic acid.

What is the SMILES notation for 3-[[4-[[4-[[4-[4-[[4-[(4,8-disulfonaphthalen-2-yl)sulfamoyl]phenyl]diazenyl]-3-methylanilino]-6-hydroxy-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]phenyl]sulfonylamino]naphthalene-1,5-disulfonic acid?

The canonical SMILES for 3-[[4-[[4-[[4-[4-[[4-[(4,8-disulfonaphthalen-2-yl)sulfamoyl]phenyl]diazenyl]-3-methylanilino]-6-hydroxy-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]phenyl]sulfonylamino]naphthalene-1,5-disulfonic acid is Cc1cc(Nc2nc(O)nc(Nc3ccc(/N=N/c4ccc(S(=O)(=O)Nc5cc(S(=O)(=O)O)c6cccc(S(=O)(=O)O)c6c5)cc4)c(C)c3)n2)ccc1/N=N/c1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)O)c3cccc(S(=O)(=O)O)c3c2)cc1.

What is the InChIKey of 3-[[4-[[4-[[4-[4-[[4-[(4,8-disulfonaphthalen-2-yl)sulfamoyl]phenyl]diazenyl]-3-methylanilino]-6-hydroxy-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]phenyl]sulfonylamino]naphthalene-1,5-disulfonic acid?

The InChIKey is JDZLAOKVXLXIRV-NCCSDIRBSA-N. The full InChI is InChI=1S/C49H39N11O17S6/c1-27-21-31(13-19-41(27)57-55-29-9-15-35(16-10-29)78(62,63)59-33-23-39-37(45(25-33)82(72,73)74)5-3-7-43(39)80(66,67)68)50-47-52-48(54-49(61)53-47)51-32-14-20-42(28(2)22-32)58-56-30-11-17-36(18-12-30)79(64,65)60-34-24-40-38(46(26-34)83(75,76)77)6-4-8-44(40)81(69,70)71/h3-26,59-60H,1-2H3,(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H3,50,51,52,53,54,61)/b57-55+,58-56+.

What are the key properties of 3-[[4-[[4-[[4-[4-[[4-[(4,8-disulfonaphthalen-2-yl)sulfamoyl]phenyl]diazenyl]-3-methylanilino]-6-hydroxy-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]phenyl]sulfonylamino]naphthalene-1,5-disulfonic acid?

3-[[4-[[4-[[4-[4-[[4-[(4,8-disulfonaphthalen-2-yl)sulfamoyl]phenyl]diazenyl]-3-methylanilino]-6-hydroxy-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]phenyl]sulfonylamino]naphthalene-1,5-disulfonic acid has a molecular weight of 1246.31 g/mol, XLogP of 9.41, 18 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[4-[[4-[4-[[4-[(4,8-disulfonaphthalen-2-yl)sulfamoyl]phenyl]diazenyl]-3-methylanilino]-6-hydroxy-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]phenyl]sulfonylamino]naphthalene-1,5-disulfonic acid is sourced from PubChem (CID 135965486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).