disodium;5-[[4-(2,3-dihydroxypropylamino)-6-[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-(2,3-dihydroxypropylamino)-6-[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]-2-sulfinatooxyphenyl]ethenyl]benzenesulfonate

C34H46N12Na2O14S2 — CID 59100629

About disodium;5-[[4-(2,3-dihydroxypropylamino)-6-[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-(2,3-dihydroxypropylamino)-6-[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]-2-sulfinatooxyphenyl]ethenyl]benzenesulfonate

disodium;5-[[4-(2,3-dihydroxypropylamino)-6-[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-(2,3-dihydroxypropylamino)-6-[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]-2-sulfinatooxyphenyl]ethenyl]benzenesulfonate (PubChem CID 59100629) has the molecular formula C34H46N12Na2O14S2 and a molecular weight of 956.93 g/mol. Its IUPAC name is disodium;5-[[4-(2,3-dihydroxypropylamino)-6-[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-(2,3-dihydroxypropylamino)-6-[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]-2-sulfinatooxyphenyl]ethenyl]benzenesulfonate.

Molecular Properties

• Compound Name: disodium;5-[[4-(2,3-dihydroxypropylamino)-6-[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-(2,3-dihydroxypropylamino)-6-[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]-2-sulfinatooxyphenyl]ethenyl]benzenesulfonate
• PubChem CID: 59100629
• Molecular Formula: C34H46N12Na2O14S2
• Molecular Weight: 956.93 g/mol
• Exact Mass: 956.25
• IUPAC Name: disodium;5-[[4-(2,3-dihydroxypropylamino)-6-[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-(2,3-dihydroxypropylamino)-6-[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]-2-sulfinatooxyphenyl]ethenyl]benzenesulfonate
• SMILES: O=S([O-])Oc1cc(Nc2nc(NCCOCCO)nc(NCC(O)CO)n2)ccc1C=Cc1ccc(Nc2nc(NCCOCCO)nc(NCC(O)CO)n2)cc1S(=O)(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C34H48N12O14S2.2Na/c47-9-13-58-11-7-35-29-41-31(37-17-25(51)19-49)45-33(43-29)39-23-5-3-21(27(15-23)60-61(53)54)1-2-22-4-6-24(16-28(22)62(55,56)57)40-34-44-30(36-8-12-59-14-10-48)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)(H,55,56,57)(H3,35,37,39,41,43,45)(H3,36,38,40,42,44,46);;/q;2*+1/p-2
• InChIKey: YEPZDKAGRUKQSL-UHFFFAOYSA-L
• XLogP: -7.83
• TPSA: 395.92 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 26
• Rotatable Bonds: 29
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	956.93
LogP ≤ 5	-7.83
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium;5-[[4-(2,3-dihydroxypropylamino)-6-[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-(2,3-dihydroxypropylamino)-6-[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]-2-sulfinatooxyphenyl]ethenyl]benzenesulfonate?

The IUPAC name of disodium;5-[[4-(2,3-dihydroxypropylamino)-6-[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-(2,3-dihydroxypropylamino)-6-[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]-2-sulfinatooxyphenyl]ethenyl]benzenesulfonate (CID 59100629) is disodium;5-[[4-(2,3-dihydroxypropylamino)-6-[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-(2,3-dihydroxypropylamino)-6-[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]-2-sulfinatooxyphenyl]ethenyl]benzenesulfonate.

What is the SMILES notation for disodium;5-[[4-(2,3-dihydroxypropylamino)-6-[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-(2,3-dihydroxypropylamino)-6-[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]-2-sulfinatooxyphenyl]ethenyl]benzenesulfonate?

The canonical SMILES for disodium;5-[[4-(2,3-dihydroxypropylamino)-6-[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-(2,3-dihydroxypropylamino)-6-[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]-2-sulfinatooxyphenyl]ethenyl]benzenesulfonate is O=S([O-])Oc1cc(Nc2nc(NCCOCCO)nc(NCC(O)CO)n2)ccc1C=Cc1ccc(Nc2nc(NCCOCCO)nc(NCC(O)CO)n2)cc1S(=O)(=O)[O-].[Na+].[Na+].

What is the InChIKey of disodium;5-[[4-(2,3-dihydroxypropylamino)-6-[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-(2,3-dihydroxypropylamino)-6-[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]-2-sulfinatooxyphenyl]ethenyl]benzenesulfonate?

The InChIKey is YEPZDKAGRUKQSL-UHFFFAOYSA-L. The full InChI is InChI=1S/C34H48N12O14S2.2Na/c47-9-13-58-11-7-35-29-41-31(37-17-25(51)19-49)45-33(43-29)39-23-5-3-21(27(15-23)60-61(53)54)1-2-22-4-6-24(16-28(22)62(55,56)57)40-34-44-30(36-8-12-59-14-10-48)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)(H,55,56,57)(H3,35,37,39,41,43,45)(H3,36,38,40,42,44,46);;/q;2*+1/p-2.

What are the key properties of disodium;5-[[4-(2,3-dihydroxypropylamino)-6-[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-(2,3-dihydroxypropylamino)-6-[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]-2-sulfinatooxyphenyl]ethenyl]benzenesulfonate?

disodium;5-[[4-(2,3-dihydroxypropylamino)-6-[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-(2,3-dihydroxypropylamino)-6-[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]-2-sulfinatooxyphenyl]ethenyl]benzenesulfonate has a molecular weight of 956.93 g/mol, XLogP of -7.83, 29 rotatable bonds, 12 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;5-[[4-(2,3-dihydroxypropylamino)-6-[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-(2,3-dihydroxypropylamino)-6-[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]-2-sulfinatooxyphenyl]ethenyl]benzenesulfonate is sourced from PubChem (CID 59100629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).