tetrasodium;5-[[4-morpholin-4-yl-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-morpholin-4-yl-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate

C40H36N12Na4O14S4 — CID 72737827

About tetrasodium;5-[[4-morpholin-4-yl-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-morpholin-4-yl-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate

tetrasodium;5-[[4-morpholin-4-yl-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-morpholin-4-yl-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate (PubChem CID 72737827) has the molecular formula C40H36N12Na4O14S4 and a molecular weight of 1129.03 g/mol. Its IUPAC name is tetrasodium;5-[[4-morpholin-4-yl-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-morpholin-4-yl-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate.

Molecular Properties

• Compound Name: tetrasodium;5-[[4-morpholin-4-yl-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-morpholin-4-yl-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate
• PubChem CID: 72737827
• Molecular Formula: C40H36N12Na4O14S4
• Molecular Weight: 1129.03 g/mol
• Exact Mass: 1128.09
• IUPAC Name: tetrasodium;5-[[4-morpholin-4-yl-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-morpholin-4-yl-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate
• SMILES: O=S(=O)([O-])c1ccc(Nc2nc(Nc3ccc(C=Cc4ccc(Nc5nc(Nc6ccc(S(=O)(=O)[O-])cc6)nc(N6CCOCC6)n5)cc4S(=O)(=O)[O-])c(S(=O)(=O)[O-])c3)nc(N3CCOCC3)n2)cc1.[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C40H40N12O14S4.4Na/c53-67(54,55)31-11-7-27(8-12-31)41-35-45-37(49-39(47-35)51-15-19-65-20-16-51)43-29-5-3-25(33(23-29)69(59,60)61)1-2-26-4-6-30(24-34(26)70(62,63)64)44-38-46-36(48-40(50-38)52-17-21-66-22-18-52)42-28-9-13-32(14-10-28)68(56,57)58;;;;/h1-14,23-24H,15-22H2,(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H2,41,43,45,47,49)(H2,42,44,46,48,50);;;;/q;4*+1/p-4
• InChIKey: UOLRZRKZXIOJRT-UHFFFAOYSA-J
• XLogP: -9.49
• TPSA: 379.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 26
• Rotatable Bonds: 16
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1129.03
LogP ≤ 5	-9.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tetrasodium;5-[[4-morpholin-4-yl-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-morpholin-4-yl-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate?

The IUPAC name of tetrasodium;5-[[4-morpholin-4-yl-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-morpholin-4-yl-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate (CID 72737827) is tetrasodium;5-[[4-morpholin-4-yl-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-morpholin-4-yl-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate.

What is the SMILES notation for tetrasodium;5-[[4-morpholin-4-yl-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-morpholin-4-yl-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate?

The canonical SMILES for tetrasodium;5-[[4-morpholin-4-yl-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-morpholin-4-yl-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate is O=S(=O)([O-])c1ccc(Nc2nc(Nc3ccc(C=Cc4ccc(Nc5nc(Nc6ccc(S(=O)(=O)[O-])cc6)nc(N6CCOCC6)n5)cc4S(=O)(=O)[O-])c(S(=O)(=O)[O-])c3)nc(N3CCOCC3)n2)cc1.[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of tetrasodium;5-[[4-morpholin-4-yl-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-morpholin-4-yl-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate?

The InChIKey is UOLRZRKZXIOJRT-UHFFFAOYSA-J. The full InChI is InChI=1S/C40H40N12O14S4.4Na/c53-67(54,55)31-11-7-27(8-12-31)41-35-45-37(49-39(47-35)51-15-19-65-20-16-51)43-29-5-3-25(33(23-29)69(59,60)61)1-2-26-4-6-30(24-34(26)70(62,63)64)44-38-46-36(48-40(50-38)52-17-21-66-22-18-52)42-28-9-13-32(14-10-28)68(56,57)58;;;;/h1-14,23-24H,15-22H2,(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H2,41,43,45,47,49)(H2,42,44,46,48,50);;;;/q;4*+1/p-4.

What are the key properties of tetrasodium;5-[[4-morpholin-4-yl-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-morpholin-4-yl-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate?

tetrasodium;5-[[4-morpholin-4-yl-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-morpholin-4-yl-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate has a molecular weight of 1129.03 g/mol, XLogP of -9.49, 16 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for tetrasodium;5-[[4-morpholin-4-yl-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-morpholin-4-yl-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate is sourced from PubChem (CID 72737827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).