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

C43H42N14O7S2 — CID 134502110

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

5-[[4-(2-aminoethylamino)-6-anilino-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-(2-benzamidoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid (PubChem CID 134502110) has the molecular formula C43H42N14O7S2 and a molecular weight of 931.03 g/mol. Its IUPAC name is 5-[[4-(2-aminoethylamino)-6-anilino-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-(2-benzamidoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 5-[[4-(2-aminoethylamino)-6-anilino-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-(2-benzamidoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
• PubChem CID: 134502110
• Molecular Formula: C43H42N14O7S2
• Molecular Weight: 931.03 g/mol
• Exact Mass: 930.28
• IUPAC Name: 5-[[4-(2-aminoethylamino)-6-anilino-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-(2-benzamidoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
• SMILES: NCCNc1nc(Nc2ccccc2)nc(Nc2ccc(/C=C/c3ccc(Nc4nc(NCCNC(=O)c5ccccc5)nc(Nc5ccccc5)n4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)n1
• InChI: InChI=1S/C43H42N14O7S2/c44-22-23-46-38-52-40(48-31-12-6-2-7-13-31)56-42(53-38)50-33-20-18-28(35(26-33)65(59,60)61)16-17-29-19-21-34(27-36(29)66(62,63)64)51-43-55-39(54-41(57-43)49-32-14-8-3-9-15-32)47-25-24-45-37(58)30-10-4-1-5-11-30/h1-21,26-27H,22-25,44H2,(H,45,58)(H,59,60,61)(H,62,63,64)(H3,46,48,50,52,53,56)(H3,47,49,51,54,55,57)/b17-16+
• InChIKey: DQHQTNWAWHSSGR-WUKNDPDISA-N
• XLogP: 5.91
• TPSA: 313.38 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 18
• Rotatable Bonds: 20
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	931.03
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(2-aminoethylamino)-6-anilino-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-(2-benzamidoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid?

The IUPAC name of 5-[[4-(2-aminoethylamino)-6-anilino-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-(2-benzamidoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid (CID 134502110) is 5-[[4-(2-aminoethylamino)-6-anilino-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-(2-benzamidoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid.

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

The canonical SMILES for 5-[[4-(2-aminoethylamino)-6-anilino-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-(2-benzamidoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid is NCCNc1nc(Nc2ccccc2)nc(Nc2ccc(/C=C/c3ccc(Nc4nc(NCCNC(=O)c5ccccc5)nc(Nc5ccccc5)n4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)n1.

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

The InChIKey is DQHQTNWAWHSSGR-WUKNDPDISA-N. The full InChI is InChI=1S/C43H42N14O7S2/c44-22-23-46-38-52-40(48-31-12-6-2-7-13-31)56-42(53-38)50-33-20-18-28(35(26-33)65(59,60)61)16-17-29-19-21-34(27-36(29)66(62,63)64)51-43-55-39(54-41(57-43)49-32-14-8-3-9-15-32)47-25-24-45-37(58)30-10-4-1-5-11-30/h1-21,26-27H,22-25,44H2,(H,45,58)(H,59,60,61)(H,62,63,64)(H3,46,48,50,52,53,56)(H3,47,49,51,54,55,57)/b17-16+.

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

5-[[4-(2-aminoethylamino)-6-anilino-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-(2-benzamidoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid has a molecular weight of 931.03 g/mol, XLogP of 5.91, 20 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-(2-aminoethylamino)-6-anilino-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-(2-benzamidoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid is sourced from PubChem (CID 134502110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).