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

C42H42N12Na2O10S2 — CID 23386329

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

disodium;5-[[4-(4-acetylanilino)-6-[2-hydroxyethyl(methyl)amino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(4-acetylanilino)-6-[2-hydroxyethyl(methyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate (PubChem CID 23386329) has the molecular formula C42H42N12Na2O10S2 and a molecular weight of 984.99 g/mol. Its IUPAC name is disodium;5-[[4-(4-acetylanilino)-6-[2-hydroxyethyl(methyl)amino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(4-acetylanilino)-6-[2-hydroxyethyl(methyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate.

Molecular Properties

• Compound Name: disodium;5-[[4-(4-acetylanilino)-6-[2-hydroxyethyl(methyl)amino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(4-acetylanilino)-6-[2-hydroxyethyl(methyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate
• PubChem CID: 23386329
• Molecular Formula: C42H42N12Na2O10S2
• Molecular Weight: 984.99 g/mol
• Exact Mass: 984.24
• IUPAC Name: disodium;5-[[4-(4-acetylanilino)-6-[2-hydroxyethyl(methyl)amino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(4-acetylanilino)-6-[2-hydroxyethyl(methyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate
• SMILES: CC(=O)c1ccc(Nc2nc(Nc3ccc(/C=C/c4ccc(Nc5nc(Nc6ccc(C(C)=O)cc6)nc(N(C)CCO)n5)cc4S(=O)(=O)[O-])c(S(=O)(=O)[O-])c3)nc(N(C)CCO)n2)cc1.[Na+].[Na+]
• InChI: InChI=1S/C42H44N12O10S2.2Na/c1-25(57)27-7-13-31(14-8-27)43-37-47-39(51-41(49-37)53(3)19-21-55)45-33-17-11-29(35(23-33)65(59,60)61)5-6-30-12-18-34(24-36(30)66(62,63)64)46-40-48-38(50-42(52-40)54(4)20-22-56)44-32-15-9-28(10-16-32)26(2)58;;/h5-18,23-24,55-56H,19-22H2,1-4H3,(H,59,60,61)(H,62,63,64)(H2,43,45,47,49,51)(H2,44,46,48,50,52);;/q;2*+1/p-2/b6-5+
• InChIKey: AKAUIIBXGGBRBZ-TXOOBNKBSA-L
• XLogP: -1.72
• TPSA: 320.94 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 20
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	984.99
LogP ≤ 5	-1.72
H-Bond Donors ≤ 5	6
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-acetylanilino)-6-[2-hydroxyethyl(methyl)amino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(4-acetylanilino)-6-[2-hydroxyethyl(methyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate?

The IUPAC name of disodium;5-[[4-(4-acetylanilino)-6-[2-hydroxyethyl(methyl)amino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(4-acetylanilino)-6-[2-hydroxyethyl(methyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate (CID 23386329) is disodium;5-[[4-(4-acetylanilino)-6-[2-hydroxyethyl(methyl)amino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(4-acetylanilino)-6-[2-hydroxyethyl(methyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate.

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

The canonical SMILES for disodium;5-[[4-(4-acetylanilino)-6-[2-hydroxyethyl(methyl)amino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(4-acetylanilino)-6-[2-hydroxyethyl(methyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate is CC(=O)c1ccc(Nc2nc(Nc3ccc(/C=C/c4ccc(Nc5nc(Nc6ccc(C(C)=O)cc6)nc(N(C)CCO)n5)cc4S(=O)(=O)[O-])c(S(=O)(=O)[O-])c3)nc(N(C)CCO)n2)cc1.[Na+].[Na+].

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

The InChIKey is AKAUIIBXGGBRBZ-TXOOBNKBSA-L. The full InChI is InChI=1S/C42H44N12O10S2.2Na/c1-25(57)27-7-13-31(14-8-27)43-37-47-39(51-41(49-37)53(3)19-21-55)45-33-17-11-29(35(23-33)65(59,60)61)5-6-30-12-18-34(24-36(30)66(62,63)64)46-40-48-38(50-42(52-40)54(4)20-22-56)44-32-15-9-28(10-16-32)26(2)58;;/h5-18,23-24,55-56H,19-22H2,1-4H3,(H,59,60,61)(H,62,63,64)(H2,43,45,47,49,51)(H2,44,46,48,50,52);;/q;2*+1/p-2/b6-5+;;.

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

disodium;5-[[4-(4-acetylanilino)-6-[2-hydroxyethyl(methyl)amino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(4-acetylanilino)-6-[2-hydroxyethyl(methyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate has a molecular weight of 984.99 g/mol, XLogP of -1.72, 20 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;5-[[4-(4-acetylanilino)-6-[2-hydroxyethyl(methyl)amino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(4-acetylanilino)-6-[2-hydroxyethyl(methyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate is sourced from PubChem (CID 23386329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).