6-[[3,5-bis(dihydroxymethyl)phenyl]diazenyl]-5-hydroxy-4-[[6-oxo-4-(2,4,5-trimethylpiperazin-1-yl)-1H-1,3,5-triazin-2-yl]amino]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid

C28H32N8O12S2 — CID 136646866

About 6-[[3,5-bis(dihydroxymethyl)phenyl]diazenyl]-5-hydroxy-4-[[6-oxo-4-(2,4,5-trimethylpiperazin-1-yl)-1H-1,3,5-triazin-2-yl]amino]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid

6-[[3,5-bis(dihydroxymethyl)phenyl]diazenyl]-5-hydroxy-4-[[6-oxo-4-(2,4,5-trimethylpiperazin-1-yl)-1H-1,3,5-triazin-2-yl]amino]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid (PubChem CID 136646866) has the molecular formula C28H32N8O12S2 and a molecular weight of 736.74 g/mol. Its IUPAC name is 6-[[3,5-bis(dihydroxymethyl)phenyl]diazenyl]-5-hydroxy-4-[[6-oxo-4-(2,4,5-trimethylpiperazin-1-yl)-1H-1,3,5-triazin-2-yl]amino]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid.

Molecular Properties

• Compound Name: 6-[[3,5-bis(dihydroxymethyl)phenyl]diazenyl]-5-hydroxy-4-[[6-oxo-4-(2,4,5-trimethylpiperazin-1-yl)-1H-1,3,5-triazin-2-yl]amino]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
• PubChem CID: 136646866
• Molecular Formula: C28H32N8O12S2
• Molecular Weight: 736.74 g/mol
• Exact Mass: 736.16
• IUPAC Name: 6-[[3,5-bis(dihydroxymethyl)phenyl]diazenyl]-5-hydroxy-4-[[6-oxo-4-(2,4,5-trimethylpiperazin-1-yl)-1H-1,3,5-triazin-2-yl]amino]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
• SMILES: CC1CN(c2nc(Nc3cc(S(=O)(=O)O)cc4cc(SOOO)c(/N=N/c5cc(C(O)O)cc(C(O)O)c5)c(O)c34)[nH]c(=O)n2)C(C)CN1C
• InChI: InChI=1S/C28H32N8O12S2/c1-12-11-36(13(2)10-35(12)3)27-30-26(31-28(42)32-27)29-19-9-18(50(44,45)46)7-14-8-20(49-48-47-43)22(23(37)21(14)19)34-33-17-5-15(24(38)39)4-16(6-17)25(40)41/h4-9,12-13,24-25,37-41,43H,10-11H2,1-3H3,(H,44,45,46)(H2,29,30,31,32,42)/b34-33+
• InChIKey: QUMBOQACBXKYGD-JEIPZWNWSA-N
• XLogP: 2.35
• TPSA: 296.08 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	736.74
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	9
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[3,5-bis(dihydroxymethyl)phenyl]diazenyl]-5-hydroxy-4-[[6-oxo-4-(2,4,5-trimethylpiperazin-1-yl)-1H-1,3,5-triazin-2-yl]amino]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?

The IUPAC name of 6-[[3,5-bis(dihydroxymethyl)phenyl]diazenyl]-5-hydroxy-4-[[6-oxo-4-(2,4,5-trimethylpiperazin-1-yl)-1H-1,3,5-triazin-2-yl]amino]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid (CID 136646866) is 6-[[3,5-bis(dihydroxymethyl)phenyl]diazenyl]-5-hydroxy-4-[[6-oxo-4-(2,4,5-trimethylpiperazin-1-yl)-1H-1,3,5-triazin-2-yl]amino]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid.

What is the SMILES notation for 6-[[3,5-bis(dihydroxymethyl)phenyl]diazenyl]-5-hydroxy-4-[[6-oxo-4-(2,4,5-trimethylpiperazin-1-yl)-1H-1,3,5-triazin-2-yl]amino]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?

The canonical SMILES for 6-[[3,5-bis(dihydroxymethyl)phenyl]diazenyl]-5-hydroxy-4-[[6-oxo-4-(2,4,5-trimethylpiperazin-1-yl)-1H-1,3,5-triazin-2-yl]amino]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid is CC1CN(c2nc(Nc3cc(S(=O)(=O)O)cc4cc(SOOO)c(/N=N/c5cc(C(O)O)cc(C(O)O)c5)c(O)c34)[nH]c(=O)n2)C(C)CN1C.

What is the InChIKey of 6-[[3,5-bis(dihydroxymethyl)phenyl]diazenyl]-5-hydroxy-4-[[6-oxo-4-(2,4,5-trimethylpiperazin-1-yl)-1H-1,3,5-triazin-2-yl]amino]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?

The InChIKey is QUMBOQACBXKYGD-JEIPZWNWSA-N. The full InChI is InChI=1S/C28H32N8O12S2/c1-12-11-36(13(2)10-35(12)3)27-30-26(31-28(42)32-27)29-19-9-18(50(44,45)46)7-14-8-20(49-48-47-43)22(23(37)21(14)19)34-33-17-5-15(24(38)39)4-16(6-17)25(40)41/h4-9,12-13,24-25,37-41,43H,10-11H2,1-3H3,(H,44,45,46)(H2,29,30,31,32,42)/b34-33+.

What are the key properties of 6-[[3,5-bis(dihydroxymethyl)phenyl]diazenyl]-5-hydroxy-4-[[6-oxo-4-(2,4,5-trimethylpiperazin-1-yl)-1H-1,3,5-triazin-2-yl]amino]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?

6-[[3,5-bis(dihydroxymethyl)phenyl]diazenyl]-5-hydroxy-4-[[6-oxo-4-(2,4,5-trimethylpiperazin-1-yl)-1H-1,3,5-triazin-2-yl]amino]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid has a molecular weight of 736.74 g/mol, XLogP of 2.35, 11 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[3,5-bis(dihydroxymethyl)phenyl]diazenyl]-5-hydroxy-4-[[6-oxo-4-(2,4,5-trimethylpiperazin-1-yl)-1H-1,3,5-triazin-2-yl]amino]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid is sourced from PubChem (CID 136646866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).