3-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[(2-methoxy-5-sulfophenyl)diazenyl]anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-4-methoxybenzenesulfonic acid

C39H47N11O9S3 — CID 118492693

About 3-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[(2-methoxy-5-sulfophenyl)diazenyl]anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-4-methoxybenzenesulfonic acid

3-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[(2-methoxy-5-sulfophenyl)diazenyl]anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-4-methoxybenzenesulfonic acid (PubChem CID 118492693) has the molecular formula C39H47N11O9S3 and a molecular weight of 910.07 g/mol. Its IUPAC name is 3-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[(2-methoxy-5-sulfophenyl)diazenyl]anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-4-methoxybenzenesulfonic acid.

Molecular Properties

• Compound Name: 3-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[(2-methoxy-5-sulfophenyl)diazenyl]anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-4-methoxybenzenesulfonic acid
• PubChem CID: 118492693
• Molecular Formula: C39H47N11O9S3
• Molecular Weight: 910.07 g/mol
• Exact Mass: 909.27
• IUPAC Name: 3-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[(2-methoxy-5-sulfophenyl)diazenyl]anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-4-methoxybenzenesulfonic acid
• SMILES: CCN(CC)c1ccc(/N=N\c2cc(S(=O)(=O)O)ccc2OC)c(Nc2nc(Nc3cc(N(CC)CC)ccc3/N=N\c3cc(S(=O)(=O)O)ccc3OC)nc(SCCO)n2)c1
• InChI: InChI=1S/C39H47N11O9S3/c1-7-49(8-2)25-11-15-29(45-47-33-23-27(61(52,53)54)13-17-35(33)58-5)31(21-25)40-37-42-38(44-39(43-37)60-20-19-51)41-32-22-26(50(9-3)10-4)12-16-30(32)46-48-34-24-28(62(55,56)57)14-18-36(34)59-6/h11-18,21-24,51H,7-10,19-20H2,1-6H3,(H,52,53,54)(H,55,56,57)(H2,40,41,42,43,44)/b47-45-,48-46-
• InChIKey: DKYNDFTUQVFGRX-NTMZJGNDSA-N
• XLogP: 8.48
• TPSA: 266.08 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 21
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	910.07
LogP ≤ 5	8.48
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

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-(diethylamino)-2-[[4-[5-(diethylamino)-2-[(2-methoxy-5-sulfophenyl)diazenyl]anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-4-methoxybenzenesulfonic acid?

The IUPAC name of 3-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[(2-methoxy-5-sulfophenyl)diazenyl]anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-4-methoxybenzenesulfonic acid (CID 118492693) is 3-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[(2-methoxy-5-sulfophenyl)diazenyl]anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-4-methoxybenzenesulfonic acid.

What is the SMILES notation for 3-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[(2-methoxy-5-sulfophenyl)diazenyl]anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-4-methoxybenzenesulfonic acid?

The canonical SMILES for 3-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[(2-methoxy-5-sulfophenyl)diazenyl]anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-4-methoxybenzenesulfonic acid is CCN(CC)c1ccc(/N=N\c2cc(S(=O)(=O)O)ccc2OC)c(Nc2nc(Nc3cc(N(CC)CC)ccc3/N=N\c3cc(S(=O)(=O)O)ccc3OC)nc(SCCO)n2)c1.

What is the InChIKey of 3-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[(2-methoxy-5-sulfophenyl)diazenyl]anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-4-methoxybenzenesulfonic acid?

The InChIKey is DKYNDFTUQVFGRX-NTMZJGNDSA-N. The full InChI is InChI=1S/C39H47N11O9S3/c1-7-49(8-2)25-11-15-29(45-47-33-23-27(61(52,53)54)13-17-35(33)58-5)31(21-25)40-37-42-38(44-39(43-37)60-20-19-51)41-32-22-26(50(9-3)10-4)12-16-30(32)46-48-34-24-28(62(55,56)57)14-18-36(34)59-6/h11-18,21-24,51H,7-10,19-20H2,1-6H3,(H,52,53,54)(H,55,56,57)(H2,40,41,42,43,44)/b47-45-,48-46-.

What are the key properties of 3-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[(2-methoxy-5-sulfophenyl)diazenyl]anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-4-methoxybenzenesulfonic acid?

3-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[(2-methoxy-5-sulfophenyl)diazenyl]anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-4-methoxybenzenesulfonic acid has a molecular weight of 910.07 g/mol, XLogP of 8.48, 21 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[(2-methoxy-5-sulfophenyl)diazenyl]anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-4-methoxybenzenesulfonic acid is sourced from PubChem (CID 118492693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).