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

C40H36N12Na4O14S4 — CID 6451865

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

tetrasodium;5-[[4-morpholin-4-yl-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-morpholin-4-yl-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate (PubChem CID 6451865) 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-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-morpholin-4-yl-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate.

Molecular Properties

• Compound Name: tetrasodium;5-[[4-morpholin-4-yl-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-morpholin-4-yl-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate
• PubChem CID: 6451865
• Molecular Formula: C40H36N12Na4O14S4
• Molecular Weight: 1129.03 g/mol
• Exact Mass: 1128.09
• IUPAC Name: tetrasodium;5-[[4-morpholin-4-yl-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-morpholin-4-yl-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate
• SMILES: O=S(=O)([O-])c1cccc(Nc2nc(Nc3ccc(/C=C/c4ccc(Nc5nc(Nc6cccc(S(=O)(=O)[O-])c6)nc(N6CCOCC6)n5)cc4S(=O)(=O)[O-])c(S(=O)(=O)[O-])c3)nc(N3CCOCC3)n2)c1.[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C40H40N12O14S4.4Na/c53-67(54,55)31-5-1-3-27(21-31)41-35-45-37(49-39(47-35)51-13-17-65-18-14-51)43-29-11-9-25(33(23-29)69(59,60)61)7-8-26-10-12-30(24-34(26)70(62,63)64)44-38-46-36(48-40(50-38)52-15-19-66-20-16-52)42-28-4-2-6-32(22-28)68(56,57)58;;;;/h1-12,21-24H,13-20H2,(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/b8-7+
• InChIKey: APBQAOVDWIUKOY-YZNHWISSSA-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-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-morpholin-4-yl-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate?

The IUPAC name of tetrasodium;5-[[4-morpholin-4-yl-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-morpholin-4-yl-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate (CID 6451865) is tetrasodium;5-[[4-morpholin-4-yl-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-morpholin-4-yl-6-(3-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-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-morpholin-4-yl-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate?

The canonical SMILES for tetrasodium;5-[[4-morpholin-4-yl-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-morpholin-4-yl-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate is O=S(=O)([O-])c1cccc(Nc2nc(Nc3ccc(/C=C/c4ccc(Nc5nc(Nc6cccc(S(=O)(=O)[O-])c6)nc(N6CCOCC6)n5)cc4S(=O)(=O)[O-])c(S(=O)(=O)[O-])c3)nc(N3CCOCC3)n2)c1.[Na+].[Na+].[Na+].[Na+].

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

The InChIKey is APBQAOVDWIUKOY-YZNHWISSSA-J. The full InChI is InChI=1S/C40H40N12O14S4.4Na/c53-67(54,55)31-5-1-3-27(21-31)41-35-45-37(49-39(47-35)51-13-17-65-18-14-51)43-29-11-9-25(33(23-29)69(59,60)61)7-8-26-10-12-30(24-34(26)70(62,63)64)44-38-46-36(48-40(50-38)52-15-19-66-20-16-52)42-28-4-2-6-32(22-28)68(56,57)58;;;;/h1-12,21-24H,13-20H2,(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/b8-7+;;;;.

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

tetrasodium;5-[[4-morpholin-4-yl-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-morpholin-4-yl-6-(3-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-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-morpholin-4-yl-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate is sourced from PubChem (CID 6451865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).