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

C34H48N12O14S2 — CID 21365574

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

5-[[4-(2,3-dihydroxypropylamino)-6-[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(2,3-dihydroxypropylamino)-6-[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid (PubChem CID 21365574) has the molecular formula C34H48N12O14S2 and a molecular weight of 912.96 g/mol. Its IUPAC name is 5-[[4-(2,3-dihydroxypropylamino)-6-[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(2,3-dihydroxypropylamino)-6-[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 5-[[4-(2,3-dihydroxypropylamino)-6-[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(2,3-dihydroxypropylamino)-6-[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
• PubChem CID: 21365574
• Molecular Formula: C34H48N12O14S2
• Molecular Weight: 912.96 g/mol
• Exact Mass: 912.29
• IUPAC Name: 5-[[4-(2,3-dihydroxypropylamino)-6-[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(2,3-dihydroxypropylamino)-6-[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
• SMILES: O=S(=O)(O)c1cc(Nc2nc(NCCOCCO)nc(NCC(O)CO)n2)ccc1/C=C/c1ccc(Nc2nc(NCCOCCO)nc(NCC(O)CO)n2)cc1S(=O)(=O)O
• InChI: InChI=1S/C34H48N12O14S2/c47-9-13-59-11-7-35-29-41-31(37-17-25(51)19-49)45-33(43-29)39-23-5-3-21(27(15-23)61(53,54)55)1-2-22-4-6-24(16-28(22)62(56,57)58)40-34-44-30(36-8-12-60-14-10-48)42-32(46-34)38-18-26(52)20-50/h1-6,15-16,25-26,47-52H,7-14,17-20H2,(H,53,54,55)(H,56,57,58)(H3,35,37,39,41,43,45)(H3,36,38,40,42,44,46)/b2-1+
• InChIKey: QVGIMDAKCFCXRU-OWOJBTEDSA-N
• XLogP: -1.42
• TPSA: 398.10 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 24
• Rotatable Bonds: 28
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	912.96
LogP ≤ 5	-1.42
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	24

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

The IUPAC name of 5-[[4-(2,3-dihydroxypropylamino)-6-[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(2,3-dihydroxypropylamino)-6-[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid (CID 21365574) is 5-[[4-(2,3-dihydroxypropylamino)-6-[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(2,3-dihydroxypropylamino)-6-[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid.

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

The canonical SMILES for 5-[[4-(2,3-dihydroxypropylamino)-6-[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(2,3-dihydroxypropylamino)-6-[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid is O=S(=O)(O)c1cc(Nc2nc(NCCOCCO)nc(NCC(O)CO)n2)ccc1/C=C/c1ccc(Nc2nc(NCCOCCO)nc(NCC(O)CO)n2)cc1S(=O)(=O)O.

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

The InChIKey is QVGIMDAKCFCXRU-OWOJBTEDSA-N. The full InChI is InChI=1S/C34H48N12O14S2/c47-9-13-59-11-7-35-29-41-31(37-17-25(51)19-49)45-33(43-29)39-23-5-3-21(27(15-23)61(53,54)55)1-2-22-4-6-24(16-28(22)62(56,57)58)40-34-44-30(36-8-12-60-14-10-48)42-32(46-34)38-18-26(52)20-50/h1-6,15-16,25-26,47-52H,7-14,17-20H2,(H,53,54,55)(H,56,57,58)(H3,35,37,39,41,43,45)(H3,36,38,40,42,44,46)/b2-1+.

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

5-[[4-(2,3-dihydroxypropylamino)-6-[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(2,3-dihydroxypropylamino)-6-[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid has a molecular weight of 912.96 g/mol, XLogP of -1.42, 28 rotatable bonds, 14 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-(2,3-dihydroxypropylamino)-6-[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(2,3-dihydroxypropylamino)-6-[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid is sourced from PubChem (CID 21365574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).