2-[(E)-2-[4-[[4-(3-hydroxypropylamino)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-5-[[4-(3-hydroxypropylamino)-6-[2-(trioxidanylsulfanyl)ethylamino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid

C30H40N12O14S4 — CID 21365549

About 2-[(E)-2-[4-[[4-(3-hydroxypropylamino)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-5-[[4-(3-hydroxypropylamino)-6-[2-(trioxidanylsulfanyl)ethylamino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid

2-[(E)-2-[4-[[4-(3-hydroxypropylamino)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-5-[[4-(3-hydroxypropylamino)-6-[2-(trioxidanylsulfanyl)ethylamino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid (PubChem CID 21365549) has the molecular formula C30H40N12O14S4 and a molecular weight of 920.99 g/mol. Its IUPAC name is 2-[(E)-2-[4-[[4-(3-hydroxypropylamino)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-5-[[4-(3-hydroxypropylamino)-6-[2-(trioxidanylsulfanyl)ethylamino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid.

Molecular Properties

• Compound Name: 2-[(E)-2-[4-[[4-(3-hydroxypropylamino)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-5-[[4-(3-hydroxypropylamino)-6-[2-(trioxidanylsulfanyl)ethylamino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
• PubChem CID: 21365549
• Molecular Formula: C30H40N12O14S4
• Molecular Weight: 920.99 g/mol
• Exact Mass: 920.17
• IUPAC Name: 2-[(E)-2-[4-[[4-(3-hydroxypropylamino)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-5-[[4-(3-hydroxypropylamino)-6-[2-(trioxidanylsulfanyl)ethylamino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
• SMILES: O=S(=O)(O)CCNc1nc(NCCCO)nc(Nc2ccc(/C=C/c3ccc(Nc4nc(NCCCO)nc(NCCSOOO)n4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)n1
• InChI: InChI=1S/C30H40N12O14S4/c43-13-1-9-31-25-37-27(33-11-15-57-56-55-45)41-29(39-25)35-21-7-5-19(23(17-21)59(49,50)51)3-4-20-6-8-22(18-24(20)60(52,53)54)36-30-40-26(32-10-2-14-44)38-28(42-30)34-12-16-58(46,47)48/h3-8,17-18,43-45H,1-2,9-16H2,(H,46,47,48)(H,49,50,51)(H,52,53,54)(H3,31,33,35,37,39,41)(H3,32,34,36,38,40,42)/b4-3+
• InChIKey: USXIADMKEXMDMC-ONEGZZNKSA-N
• XLogP: 1.58
• TPSA: 391.78 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 24
• Rotatable Bonds: 26
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	920.99
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[4-[[4-(3-hydroxypropylamino)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-5-[[4-(3-hydroxypropylamino)-6-[2-(trioxidanylsulfanyl)ethylamino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?

The IUPAC name of 2-[(E)-2-[4-[[4-(3-hydroxypropylamino)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-5-[[4-(3-hydroxypropylamino)-6-[2-(trioxidanylsulfanyl)ethylamino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid (CID 21365549) is 2-[(E)-2-[4-[[4-(3-hydroxypropylamino)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-5-[[4-(3-hydroxypropylamino)-6-[2-(trioxidanylsulfanyl)ethylamino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid.

What is the SMILES notation for 2-[(E)-2-[4-[[4-(3-hydroxypropylamino)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-5-[[4-(3-hydroxypropylamino)-6-[2-(trioxidanylsulfanyl)ethylamino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?

The canonical SMILES for 2-[(E)-2-[4-[[4-(3-hydroxypropylamino)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-5-[[4-(3-hydroxypropylamino)-6-[2-(trioxidanylsulfanyl)ethylamino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid is O=S(=O)(O)CCNc1nc(NCCCO)nc(Nc2ccc(/C=C/c3ccc(Nc4nc(NCCCO)nc(NCCSOOO)n4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)n1.

What is the InChIKey of 2-[(E)-2-[4-[[4-(3-hydroxypropylamino)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-5-[[4-(3-hydroxypropylamino)-6-[2-(trioxidanylsulfanyl)ethylamino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?

The InChIKey is USXIADMKEXMDMC-ONEGZZNKSA-N. The full InChI is InChI=1S/C30H40N12O14S4/c43-13-1-9-31-25-37-27(33-11-15-57-56-55-45)41-29(39-25)35-21-7-5-19(23(17-21)59(49,50)51)3-4-20-6-8-22(18-24(20)60(52,53)54)36-30-40-26(32-10-2-14-44)38-28(42-30)34-12-16-58(46,47)48/h3-8,17-18,43-45H,1-2,9-16H2,(H,46,47,48)(H,49,50,51)(H,52,53,54)(H3,31,33,35,37,39,41)(H3,32,34,36,38,40,42)/b4-3+.

What are the key properties of 2-[(E)-2-[4-[[4-(3-hydroxypropylamino)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-5-[[4-(3-hydroxypropylamino)-6-[2-(trioxidanylsulfanyl)ethylamino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?

2-[(E)-2-[4-[[4-(3-hydroxypropylamino)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-5-[[4-(3-hydroxypropylamino)-6-[2-(trioxidanylsulfanyl)ethylamino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid has a molecular weight of 920.99 g/mol, XLogP of 1.58, 26 rotatable bonds, 12 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-2-[4-[[4-(3-hydroxypropylamino)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-5-[[4-(3-hydroxypropylamino)-6-[2-(trioxidanylsulfanyl)ethylamino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid is sourced from PubChem (CID 21365549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).