2-[[4-[2-(2-hydroxyethoxy)ethylamino]-6-[[5-[[4-[2-(2-hydroxyethoxy)ethylamino]-6-[(Z)-2-(trioxidanylsulfanyl)ethylideneamino]-1,3,5-triazin-2-yl]amino]naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]ethanesulfonic acid

C28H38N12O10S2 — CID 59093699

About 2-[[4-[2-(2-hydroxyethoxy)ethylamino]-6-[[5-[[4-[2-(2-hydroxyethoxy)ethylamino]-6-[(Z)-2-(trioxidanylsulfanyl)ethylideneamino]-1,3,5-triazin-2-yl]amino]naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]ethanesulfonic acid

2-[[4-[2-(2-hydroxyethoxy)ethylamino]-6-[[5-[[4-[2-(2-hydroxyethoxy)ethylamino]-6-[(Z)-2-(trioxidanylsulfanyl)ethylideneamino]-1,3,5-triazin-2-yl]amino]naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]ethanesulfonic acid (PubChem CID 59093699) has the molecular formula C28H38N12O10S2 and a molecular weight of 766.82 g/mol. Its IUPAC name is 2-[[4-[2-(2-hydroxyethoxy)ethylamino]-6-[[5-[[4-[2-(2-hydroxyethoxy)ethylamino]-6-[(Z)-2-(trioxidanylsulfanyl)ethylideneamino]-1,3,5-triazin-2-yl]amino]naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]ethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[[4-[2-(2-hydroxyethoxy)ethylamino]-6-[[5-[[4-[2-(2-hydroxyethoxy)ethylamino]-6-[(Z)-2-(trioxidanylsulfanyl)ethylideneamino]-1,3,5-triazin-2-yl]amino]naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]ethanesulfonic acid
• PubChem CID: 59093699
• Molecular Formula: C28H38N12O10S2
• Molecular Weight: 766.82 g/mol
• Exact Mass: 766.23
• IUPAC Name: 2-[[4-[2-(2-hydroxyethoxy)ethylamino]-6-[[5-[[4-[2-(2-hydroxyethoxy)ethylamino]-6-[(Z)-2-(trioxidanylsulfanyl)ethylideneamino]-1,3,5-triazin-2-yl]amino]naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]ethanesulfonic acid
• SMILES: O=S(=O)(O)CCNc1nc(NCCOCCO)nc(Nc2cccc3c(Nc4nc(/N=C\CSOOO)nc(NCCOCCO)n4)cccc23)n1
• InChI: InChI=1S/C28H38N12O10S2/c41-11-15-47-13-7-29-23-35-25(31-9-17-51-50-49-43)39-27(37-23)33-21-5-1-4-20-19(21)3-2-6-22(20)34-28-38-24(30-8-14-48-16-12-42)36-26(40-28)32-10-18-52(44,45)46/h1-6,9,41-43H,7-8,10-18H2,(H,44,45,46)(H2,29,33,35,37,39)(H3,30,32,34,36,38,40)/b31-9-
• InChIKey: PZBVABSXJQAJGR-YSGASBTCSA-N
• XLogP: 1.61
• TPSA: 301.83 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 22
• Rotatable Bonds: 25
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	766.82
LogP ≤ 5	1.61
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	22

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(2-hydroxyethoxy)ethylamino]-6-[[5-[[4-[2-(2-hydroxyethoxy)ethylamino]-6-[(Z)-2-(trioxidanylsulfanyl)ethylideneamino]-1,3,5-triazin-2-yl]amino]naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]ethanesulfonic acid?

The IUPAC name of 2-[[4-[2-(2-hydroxyethoxy)ethylamino]-6-[[5-[[4-[2-(2-hydroxyethoxy)ethylamino]-6-[(Z)-2-(trioxidanylsulfanyl)ethylideneamino]-1,3,5-triazin-2-yl]amino]naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]ethanesulfonic acid (CID 59093699) is 2-[[4-[2-(2-hydroxyethoxy)ethylamino]-6-[[5-[[4-[2-(2-hydroxyethoxy)ethylamino]-6-[(Z)-2-(trioxidanylsulfanyl)ethylideneamino]-1,3,5-triazin-2-yl]amino]naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]ethanesulfonic acid.

What is the SMILES notation for 2-[[4-[2-(2-hydroxyethoxy)ethylamino]-6-[[5-[[4-[2-(2-hydroxyethoxy)ethylamino]-6-[(Z)-2-(trioxidanylsulfanyl)ethylideneamino]-1,3,5-triazin-2-yl]amino]naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]ethanesulfonic acid?

The canonical SMILES for 2-[[4-[2-(2-hydroxyethoxy)ethylamino]-6-[[5-[[4-[2-(2-hydroxyethoxy)ethylamino]-6-[(Z)-2-(trioxidanylsulfanyl)ethylideneamino]-1,3,5-triazin-2-yl]amino]naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]ethanesulfonic acid is O=S(=O)(O)CCNc1nc(NCCOCCO)nc(Nc2cccc3c(Nc4nc(/N=C\CSOOO)nc(NCCOCCO)n4)cccc23)n1.

What is the InChIKey of 2-[[4-[2-(2-hydroxyethoxy)ethylamino]-6-[[5-[[4-[2-(2-hydroxyethoxy)ethylamino]-6-[(Z)-2-(trioxidanylsulfanyl)ethylideneamino]-1,3,5-triazin-2-yl]amino]naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]ethanesulfonic acid?

The InChIKey is PZBVABSXJQAJGR-YSGASBTCSA-N. The full InChI is InChI=1S/C28H38N12O10S2/c41-11-15-47-13-7-29-23-35-25(31-9-17-51-50-49-43)39-27(37-23)33-21-5-1-4-20-19(21)3-2-6-22(20)34-28-38-24(30-8-14-48-16-12-42)36-26(40-28)32-10-18-52(44,45)46/h1-6,9,41-43H,7-8,10-18H2,(H,44,45,46)(H2,29,33,35,37,39)(H3,30,32,34,36,38,40)/b31-9-.

What are the key properties of 2-[[4-[2-(2-hydroxyethoxy)ethylamino]-6-[[5-[[4-[2-(2-hydroxyethoxy)ethylamino]-6-[(Z)-2-(trioxidanylsulfanyl)ethylideneamino]-1,3,5-triazin-2-yl]amino]naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]ethanesulfonic acid?

2-[[4-[2-(2-hydroxyethoxy)ethylamino]-6-[[5-[[4-[2-(2-hydroxyethoxy)ethylamino]-6-[(Z)-2-(trioxidanylsulfanyl)ethylideneamino]-1,3,5-triazin-2-yl]amino]naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]ethanesulfonic acid has a molecular weight of 766.82 g/mol, XLogP of 1.61, 25 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-(2-hydroxyethoxy)ethylamino]-6-[[5-[[4-[2-(2-hydroxyethoxy)ethylamino]-6-[(Z)-2-(trioxidanylsulfanyl)ethylideneamino]-1,3,5-triazin-2-yl]amino]naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]ethanesulfonic acid is sourced from PubChem (CID 59093699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).