5-[[4-(diethylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(diethylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid

C40H44N12O12S4 — CID 139596275

About 5-[[4-(diethylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(diethylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid

5-[[4-(diethylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(diethylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid (PubChem CID 139596275) has the molecular formula C40H44N12O12S4 and a molecular weight of 1013.13 g/mol. Its IUPAC name is 5-[[4-(diethylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(diethylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 5-[[4-(diethylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(diethylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
• PubChem CID: 139596275
• Molecular Formula: C40H44N12O12S4
• Molecular Weight: 1013.13 g/mol
• Exact Mass: 1012.21
• IUPAC Name: 5-[[4-(diethylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(diethylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
• SMILES: CCN(CC)c1nc(Nc2ccc(S(=O)(=O)O)cc2)nc(Nc2ccc(/C=C/c3ccc(Nc4nc(Nc5ccc(S(=O)(=O)O)cc5)nc(N(CC)CC)n4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)n1
• InChI: InChI=1S/C40H44N12O12S4/c1-5-51(6-2)39-47-35(41-27-15-19-31(20-16-27)65(53,54)55)45-37(49-39)43-29-13-11-25(33(23-29)67(59,60)61)9-10-26-12-14-30(24-34(26)68(62,63)64)44-38-46-36(48-40(50-38)52(7-3)8-4)42-28-17-21-32(22-18-28)66(56,57)58/h9-24H,5-8H2,1-4H3,(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)/b10-9+
• InChIKey: LNWOKVOOVGIIPP-MDZDMXLPSA-N
• XLogP: 5.88
• TPSA: 349.42 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 20
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1013.13
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

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 5-[[4-(diethylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(diethylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid?

The IUPAC name of 5-[[4-(diethylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(diethylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid (CID 139596275) is 5-[[4-(diethylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(diethylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid.

What is the SMILES notation for 5-[[4-(diethylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(diethylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid?

The canonical SMILES for 5-[[4-(diethylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(diethylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid is CCN(CC)c1nc(Nc2ccc(S(=O)(=O)O)cc2)nc(Nc2ccc(/C=C/c3ccc(Nc4nc(Nc5ccc(S(=O)(=O)O)cc5)nc(N(CC)CC)n4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)n1.

What is the InChIKey of 5-[[4-(diethylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(diethylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid?

The InChIKey is LNWOKVOOVGIIPP-MDZDMXLPSA-N. The full InChI is InChI=1S/C40H44N12O12S4/c1-5-51(6-2)39-47-35(41-27-15-19-31(20-16-27)65(53,54)55)45-37(49-39)43-29-13-11-25(33(23-29)67(59,60)61)9-10-26-12-14-30(24-34(26)68(62,63)64)44-38-46-36(48-40(50-38)52(7-3)8-4)42-28-17-21-32(22-18-28)66(56,57)58/h9-24H,5-8H2,1-4H3,(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)/b10-9+.

What are the key properties of 5-[[4-(diethylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(diethylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid?

5-[[4-(diethylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(diethylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid has a molecular weight of 1013.13 g/mol, XLogP of 5.88, 20 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-(diethylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(diethylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid is sourced from PubChem (CID 139596275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).