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

C42H42N12Na2O10S2 — CID 14993880

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

disodium;5-[[4-(4-methoxyanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(4-methoxyanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate (PubChem CID 14993880) has the molecular formula C42H42N12Na2O10S2 and a molecular weight of 984.99 g/mol. Its IUPAC name is disodium;5-[[4-(4-methoxyanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(4-methoxyanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate.

Molecular Properties

• Compound Name: disodium;5-[[4-(4-methoxyanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(4-methoxyanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate
• PubChem CID: 14993880
• Molecular Formula: C42H42N12Na2O10S2
• Molecular Weight: 984.99 g/mol
• Exact Mass: 984.24
• IUPAC Name: disodium;5-[[4-(4-methoxyanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(4-methoxyanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate
• SMILES: COc1ccc(Nc2nc(Nc3ccc(/C=C/c4ccc(Nc5nc(Nc6ccc(OC)cc6)nc(N6CCOCC6)n5)cc4S(=O)(=O)[O-])c(S(=O)(=O)[O-])c3)nc(N3CCOCC3)n2)cc1.[Na+].[Na+]
• InChI: InChI=1S/C42H44N12O10S2.2Na/c1-61-33-13-9-29(10-14-33)43-37-47-39(51-41(49-37)53-17-21-63-22-18-53)45-31-7-5-27(35(25-31)65(55,56)57)3-4-28-6-8-32(26-36(28)66(58,59)60)46-40-48-38(44-30-11-15-34(62-2)16-12-30)50-42(52-40)54-19-23-64-24-20-54;;/h3-16,25-26H,17-24H2,1-2H3,(H,55,56,57)(H,58,59,60)(H2,43,45,47,49,51)(H2,44,46,48,50,52);;/q;2*+1/p-2/b4-3+
• InChIKey: POBKDEGEZQDFIE-CZEFNJPISA-L
• XLogP: -1.29
• TPSA: 283.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 16
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	984.99
LogP ≤ 5	-1.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

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

The IUPAC name of disodium;5-[[4-(4-methoxyanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(4-methoxyanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate (CID 14993880) is disodium;5-[[4-(4-methoxyanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(4-methoxyanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate.

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

The canonical SMILES for disodium;5-[[4-(4-methoxyanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(4-methoxyanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate is COc1ccc(Nc2nc(Nc3ccc(/C=C/c4ccc(Nc5nc(Nc6ccc(OC)cc6)nc(N6CCOCC6)n5)cc4S(=O)(=O)[O-])c(S(=O)(=O)[O-])c3)nc(N3CCOCC3)n2)cc1.[Na+].[Na+].

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

The InChIKey is POBKDEGEZQDFIE-CZEFNJPISA-L. The full InChI is InChI=1S/C42H44N12O10S2.2Na/c1-61-33-13-9-29(10-14-33)43-37-47-39(51-41(49-37)53-17-21-63-22-18-53)45-31-7-5-27(35(25-31)65(55,56)57)3-4-28-6-8-32(26-36(28)66(58,59)60)46-40-48-38(44-30-11-15-34(62-2)16-12-30)50-42(52-40)54-19-23-64-24-20-54;;/h3-16,25-26H,17-24H2,1-2H3,(H,55,56,57)(H,58,59,60)(H2,43,45,47,49,51)(H2,44,46,48,50,52);;/q;2*+1/p-2/b4-3+;;.

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

disodium;5-[[4-(4-methoxyanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(4-methoxyanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate has a molecular weight of 984.99 g/mol, XLogP of -1.29, 16 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;5-[[4-(4-methoxyanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(4-methoxyanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate is sourced from PubChem (CID 14993880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).