2-[[4-[bis(2-hydroxyethyl)amino]-6-[3-[[4-[bis(2-hydroxyethyl)amino]-6-[5-sulfo-2-(trioxidanylsulfanyl)anilino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-4-(trioxidanylsulfanyl)benzenesulfonic acid

C32H38N12O16S4 — CID 21357145

About 2-[[4-[bis(2-hydroxyethyl)amino]-6-[3-[[4-[bis(2-hydroxyethyl)amino]-6-[5-sulfo-2-(trioxidanylsulfanyl)anilino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-4-(trioxidanylsulfanyl)benzenesulfonic acid

2-[[4-[bis(2-hydroxyethyl)amino]-6-[3-[[4-[bis(2-hydroxyethyl)amino]-6-[5-sulfo-2-(trioxidanylsulfanyl)anilino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-4-(trioxidanylsulfanyl)benzenesulfonic acid (PubChem CID 21357145) has the molecular formula C32H38N12O16S4 and a molecular weight of 974.99 g/mol. Its IUPAC name is 2-[[4-[bis(2-hydroxyethyl)amino]-6-[3-[[4-[bis(2-hydroxyethyl)amino]-6-[5-sulfo-2-(trioxidanylsulfanyl)anilino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-4-(trioxidanylsulfanyl)benzenesulfonic acid.

Molecular Properties

• Compound Name: 2-[[4-[bis(2-hydroxyethyl)amino]-6-[3-[[4-[bis(2-hydroxyethyl)amino]-6-[5-sulfo-2-(trioxidanylsulfanyl)anilino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-4-(trioxidanylsulfanyl)benzenesulfonic acid
• PubChem CID: 21357145
• Molecular Formula: C32H38N12O16S4
• Molecular Weight: 974.99 g/mol
• Exact Mass: 974.14
• IUPAC Name: 2-[[4-[bis(2-hydroxyethyl)amino]-6-[3-[[4-[bis(2-hydroxyethyl)amino]-6-[5-sulfo-2-(trioxidanylsulfanyl)anilino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-4-(trioxidanylsulfanyl)benzenesulfonic acid
• SMILES: O=S(=O)(O)c1ccc(SOOO)c(Nc2nc(Nc3cccc(Nc4nc(Nc5cc(SOOO)ccc5S(=O)(=O)O)nc(N(CCO)CCO)n4)c3)nc(N(CCO)CCO)n2)c1
• InChI: InChI=1S/C32H38N12O16S4/c45-12-8-43(9-13-46)31-39-27(37-29(41-31)35-23-18-22(63(51,52)53)5-6-25(23)62-60-58-50)33-19-2-1-3-20(16-19)34-28-38-30(42-32(40-28)44(10-14-47)11-15-48)36-24-17-21(61-59-57-49)4-7-26(24)64(54,55)56/h1-7,16-18,45-50H,8-15H2,(H,51,52,53)(H,54,55,56)(H2,33,35,37,39,41)(H2,34,36,38,40,42)
• InChIKey: HQLOYLBUUIDLBX-UHFFFAOYSA-N
• XLogP: 1.96
• TPSA: 398.98 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 28
• Rotatable Bonds: 26
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	974.99
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[bis(2-hydroxyethyl)amino]-6-[3-[[4-[bis(2-hydroxyethyl)amino]-6-[5-sulfo-2-(trioxidanylsulfanyl)anilino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-4-(trioxidanylsulfanyl)benzenesulfonic acid?

The IUPAC name of 2-[[4-[bis(2-hydroxyethyl)amino]-6-[3-[[4-[bis(2-hydroxyethyl)amino]-6-[5-sulfo-2-(trioxidanylsulfanyl)anilino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-4-(trioxidanylsulfanyl)benzenesulfonic acid (CID 21357145) is 2-[[4-[bis(2-hydroxyethyl)amino]-6-[3-[[4-[bis(2-hydroxyethyl)amino]-6-[5-sulfo-2-(trioxidanylsulfanyl)anilino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-4-(trioxidanylsulfanyl)benzenesulfonic acid.

What is the SMILES notation for 2-[[4-[bis(2-hydroxyethyl)amino]-6-[3-[[4-[bis(2-hydroxyethyl)amino]-6-[5-sulfo-2-(trioxidanylsulfanyl)anilino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-4-(trioxidanylsulfanyl)benzenesulfonic acid?

The canonical SMILES for 2-[[4-[bis(2-hydroxyethyl)amino]-6-[3-[[4-[bis(2-hydroxyethyl)amino]-6-[5-sulfo-2-(trioxidanylsulfanyl)anilino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-4-(trioxidanylsulfanyl)benzenesulfonic acid is O=S(=O)(O)c1ccc(SOOO)c(Nc2nc(Nc3cccc(Nc4nc(Nc5cc(SOOO)ccc5S(=O)(=O)O)nc(N(CCO)CCO)n4)c3)nc(N(CCO)CCO)n2)c1.

What is the InChIKey of 2-[[4-[bis(2-hydroxyethyl)amino]-6-[3-[[4-[bis(2-hydroxyethyl)amino]-6-[5-sulfo-2-(trioxidanylsulfanyl)anilino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-4-(trioxidanylsulfanyl)benzenesulfonic acid?

The InChIKey is HQLOYLBUUIDLBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N12O16S4/c45-12-8-43(9-13-46)31-39-27(37-29(41-31)35-23-18-22(63(51,52)53)5-6-25(23)62-60-58-50)33-19-2-1-3-20(16-19)34-28-38-30(42-32(40-28)44(10-14-47)11-15-48)36-24-17-21(61-59-57-49)4-7-26(24)64(54,55)56/h1-7,16-18,45-50H,8-15H2,(H,51,52,53)(H,54,55,56)(H2,33,35,37,39,41)(H2,34,36,38,40,42).

What are the key properties of 2-[[4-[bis(2-hydroxyethyl)amino]-6-[3-[[4-[bis(2-hydroxyethyl)amino]-6-[5-sulfo-2-(trioxidanylsulfanyl)anilino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-4-(trioxidanylsulfanyl)benzenesulfonic acid?

2-[[4-[bis(2-hydroxyethyl)amino]-6-[3-[[4-[bis(2-hydroxyethyl)amino]-6-[5-sulfo-2-(trioxidanylsulfanyl)anilino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-4-(trioxidanylsulfanyl)benzenesulfonic acid has a molecular weight of 974.99 g/mol, XLogP of 1.96, 26 rotatable bonds, 12 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[bis(2-hydroxyethyl)amino]-6-[3-[[4-[bis(2-hydroxyethyl)amino]-6-[5-sulfo-2-(trioxidanylsulfanyl)anilino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-4-(trioxidanylsulfanyl)benzenesulfonic acid is sourced from PubChem (CID 21357145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).