disodium;5-[[4,6-bis[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4,6-bis[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate

C36H50N12Na2O14S2 — CID 6441118

About disodium;5-[[4,6-bis[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4,6-bis[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate

disodium;5-[[4,6-bis[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4,6-bis[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate (PubChem CID 6441118) has the molecular formula C36H50N12Na2O14S2 and a molecular weight of 984.98 g/mol. Its IUPAC name is disodium;5-[[4,6-bis[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4,6-bis[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate.

Molecular Properties

• Compound Name: disodium;5-[[4,6-bis[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4,6-bis[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate
• PubChem CID: 6441118
• Molecular Formula: C36H50N12Na2O14S2
• Molecular Weight: 984.98 g/mol
• Exact Mass: 984.28
• IUPAC Name: disodium;5-[[4,6-bis[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4,6-bis[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate
• SMILES: O=S(=O)([O-])c1cc(Nc2nc(NCCOCCO)nc(NCCOCCO)n2)ccc1/C=C/c1ccc(Nc2nc(NCCOCCO)nc(NCCOCCO)n2)cc1S(=O)(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C36H52N12O14S2.2Na/c49-11-19-59-15-7-37-31-43-32(38-8-16-60-20-12-50)46-35(45-31)41-27-5-3-25(29(23-27)63(53,54)55)1-2-26-4-6-28(24-30(26)64(56,57)58)42-36-47-33(39-9-17-61-21-13-51)44-34(48-36)40-10-18-62-22-14-52;;/h1-6,23-24,49-52H,7-22H2,(H,53,54,55)(H,56,57,58)(H3,37,38,41,43,45,46)(H3,39,40,42,44,47,48);;/q;2*+1/p-2/b2-1+
• InChIKey: LUQZJIBZCLQTKI-SEPHDYHBSA-L
• XLogP: -6.79
• TPSA: 381.76 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 26
• Rotatable Bonds: 32
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	984.98
LogP ≤ 5	-6.79
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 disodium;5-[[4,6-bis[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4,6-bis[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate?

The IUPAC name of disodium;5-[[4,6-bis[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4,6-bis[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate (CID 6441118) is disodium;5-[[4,6-bis[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4,6-bis[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate.

What is the SMILES notation for disodium;5-[[4,6-bis[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4,6-bis[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate?

The canonical SMILES for disodium;5-[[4,6-bis[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4,6-bis[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate is O=S(=O)([O-])c1cc(Nc2nc(NCCOCCO)nc(NCCOCCO)n2)ccc1/C=C/c1ccc(Nc2nc(NCCOCCO)nc(NCCOCCO)n2)cc1S(=O)(=O)[O-].[Na+].[Na+].

What is the InChIKey of disodium;5-[[4,6-bis[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4,6-bis[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate?

The InChIKey is LUQZJIBZCLQTKI-SEPHDYHBSA-L. The full InChI is InChI=1S/C36H52N12O14S2.2Na/c49-11-19-59-15-7-37-31-43-32(38-8-16-60-20-12-50)46-35(45-31)41-27-5-3-25(29(23-27)63(53,54)55)1-2-26-4-6-28(24-30(26)64(56,57)58)42-36-47-33(39-9-17-61-21-13-51)44-34(48-36)40-10-18-62-22-14-52;;/h1-6,23-24,49-52H,7-22H2,(H,53,54,55)(H,56,57,58)(H3,37,38,41,43,45,46)(H3,39,40,42,44,47,48);;/q;2*+1/p-2/b2-1+;;.

What are the key properties of disodium;5-[[4,6-bis[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4,6-bis[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate?

disodium;5-[[4,6-bis[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4,6-bis[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate has a molecular weight of 984.98 g/mol, XLogP of -6.79, 32 rotatable bonds, 10 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;5-[[4,6-bis[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4,6-bis[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate is sourced from PubChem (CID 6441118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).