2-[2-[4-[[4-methoxy-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]-5-[[4-methoxy-6-[(Z)-2-(trioxidanylsulfanyl)ethylideneamino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid

C26H28N10O14S4 — CID 59093701

About 2-[2-[4-[[4-methoxy-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]-5-[[4-methoxy-6-[(Z)-2-(trioxidanylsulfanyl)ethylideneamino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid

2-[2-[4-[[4-methoxy-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]-5-[[4-methoxy-6-[(Z)-2-(trioxidanylsulfanyl)ethylideneamino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid (PubChem CID 59093701) has the molecular formula C26H28N10O14S4 and a molecular weight of 832.83 g/mol. Its IUPAC name is 2-[2-[4-[[4-methoxy-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]-5-[[4-methoxy-6-[(Z)-2-(trioxidanylsulfanyl)ethylideneamino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid.

Molecular Properties

• Compound Name: 2-[2-[4-[[4-methoxy-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]-5-[[4-methoxy-6-[(Z)-2-(trioxidanylsulfanyl)ethylideneamino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
• PubChem CID: 59093701
• Molecular Formula: C26H28N10O14S4
• Molecular Weight: 832.83 g/mol
• Exact Mass: 832.07
• IUPAC Name: 2-[2-[4-[[4-methoxy-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]-5-[[4-methoxy-6-[(Z)-2-(trioxidanylsulfanyl)ethylideneamino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
• SMILES: COc1nc(/N=C\CSOOO)nc(Nc2ccc(C=Cc3ccc(Nc4nc(NCCS(=O)(=O)O)nc(OC)n4)cc3SOOO)c(S(=O)(=O)O)c2)n1
• InChI: InChI=1S/C26H28N10O14S4/c1-45-25-33-21(27-9-11-51-49-47-37)31-24(36-25)30-18-8-6-16(20(14-18)54(42,43)44)4-3-15-5-7-17(13-19(15)52-50-48-38)29-23-32-22(34-26(35-23)46-2)28-10-12-53(39,40)41/h3-9,13-14,37-38H,10-12H2,1-2H3,(H,39,40,41)(H,42,43,44)(H,30,31,33,36)(H2,28,29,32,34,35)/b4-3?,27-9-
• InChIKey: GEVVFYPAOPQIMI-HOHJJNTLSA-N
• XLogP: 3.48
• TPSA: 330.37 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 24
• Rotatable Bonds: 21
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	832.83
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[[4-methoxy-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]-5-[[4-methoxy-6-[(Z)-2-(trioxidanylsulfanyl)ethylideneamino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?

The IUPAC name of 2-[2-[4-[[4-methoxy-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]-5-[[4-methoxy-6-[(Z)-2-(trioxidanylsulfanyl)ethylideneamino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid (CID 59093701) is 2-[2-[4-[[4-methoxy-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]-5-[[4-methoxy-6-[(Z)-2-(trioxidanylsulfanyl)ethylideneamino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid.

What is the SMILES notation for 2-[2-[4-[[4-methoxy-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]-5-[[4-methoxy-6-[(Z)-2-(trioxidanylsulfanyl)ethylideneamino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?

The canonical SMILES for 2-[2-[4-[[4-methoxy-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]-5-[[4-methoxy-6-[(Z)-2-(trioxidanylsulfanyl)ethylideneamino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid is COc1nc(/N=C\CSOOO)nc(Nc2ccc(C=Cc3ccc(Nc4nc(NCCS(=O)(=O)O)nc(OC)n4)cc3SOOO)c(S(=O)(=O)O)c2)n1.

What is the InChIKey of 2-[2-[4-[[4-methoxy-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]-5-[[4-methoxy-6-[(Z)-2-(trioxidanylsulfanyl)ethylideneamino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?

The InChIKey is GEVVFYPAOPQIMI-HOHJJNTLSA-N. The full InChI is InChI=1S/C26H28N10O14S4/c1-45-25-33-21(27-9-11-51-49-47-37)31-24(36-25)30-18-8-6-16(20(14-18)54(42,43)44)4-3-15-5-7-17(13-19(15)52-50-48-38)29-23-32-22(34-26(35-23)46-2)28-10-12-53(39,40)41/h3-9,13-14,37-38H,10-12H2,1-2H3,(H,39,40,41)(H,42,43,44)(H,30,31,33,36)(H2,28,29,32,34,35)/b4-3?,27-9-.

What are the key properties of 2-[2-[4-[[4-methoxy-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]-5-[[4-methoxy-6-[(Z)-2-(trioxidanylsulfanyl)ethylideneamino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?

2-[2-[4-[[4-methoxy-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]-5-[[4-methoxy-6-[(Z)-2-(trioxidanylsulfanyl)ethylideneamino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid has a molecular weight of 832.83 g/mol, XLogP of 3.48, 21 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[[4-methoxy-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]ethenyl]-5-[[4-methoxy-6-[(Z)-2-(trioxidanylsulfanyl)ethylideneamino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid is sourced from PubChem (CID 59093701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).