disodium;[5-[[4-[4-[[bis(2-hydroxyethyl)amino]methyl]anilino]-6-[3-[2-(2-hydroxyethoxy)ethoxy]propylamino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[4-[bis(2-hydroxyethyl)sulfamoyl]anilino]-6-[3-[2-(2-hydroxyethoxy)ethoxy]propylamino]-1,3,5-triazin-2-yl]amino]-2-sulfinatooxyphenyl]ethenyl]phenyl] sulfite

C55H74N14Na2O18S3 — CID 58520685

About disodium;[5-[[4-[4-[[bis(2-hydroxyethyl)amino]methyl]anilino]-6-[3-[2-(2-hydroxyethoxy)ethoxy]propylamino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[4-[bis(2-hydroxyethyl)sulfamoyl]anilino]-6-[3-[2-(2-hydroxyethoxy)ethoxy]propylamino]-1,3,5-triazin-2-yl]amino]-2-sulfinatooxyphenyl]ethenyl]phenyl] sulfite

disodium;[5-[[4-[4-[[bis(2-hydroxyethyl)amino]methyl]anilino]-6-[3-[2-(2-hydroxyethoxy)ethoxy]propylamino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[4-[bis(2-hydroxyethyl)sulfamoyl]anilino]-6-[3-[2-(2-hydroxyethoxy)ethoxy]propylamino]-1,3,5-triazin-2-yl]amino]-2-sulfinatooxyphenyl]ethenyl]phenyl] sulfite (PubChem CID 58520685) has the molecular formula C55H74N14Na2O18S3 and a molecular weight of 1361.46 g/mol. Its IUPAC name is disodium;[5-[[4-[4-[[bis(2-hydroxyethyl)amino]methyl]anilino]-6-[3-[2-(2-hydroxyethoxy)ethoxy]propylamino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[4-[bis(2-hydroxyethyl)sulfamoyl]anilino]-6-[3-[2-(2-hydroxyethoxy)ethoxy]propylamino]-1,3,5-triazin-2-yl]amino]-2-sulfinatooxyphenyl]ethenyl]phenyl] sulfite.

Molecular Properties

• Compound Name: disodium;[5-[[4-[4-[[bis(2-hydroxyethyl)amino]methyl]anilino]-6-[3-[2-(2-hydroxyethoxy)ethoxy]propylamino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[4-[bis(2-hydroxyethyl)sulfamoyl]anilino]-6-[3-[2-(2-hydroxyethoxy)ethoxy]propylamino]-1,3,5-triazin-2-yl]amino]-2-sulfinatooxyphenyl]ethenyl]phenyl] sulfite
• PubChem CID: 58520685
• Molecular Formula: C55H74N14Na2O18S3
• Molecular Weight: 1361.46 g/mol
• Exact Mass: 1360.43
• IUPAC Name: disodium;[5-[[4-[4-[[bis(2-hydroxyethyl)amino]methyl]anilino]-6-[3-[2-(2-hydroxyethoxy)ethoxy]propylamino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[4-[bis(2-hydroxyethyl)sulfamoyl]anilino]-6-[3-[2-(2-hydroxyethoxy)ethoxy]propylamino]-1,3,5-triazin-2-yl]amino]-2-sulfinatooxyphenyl]ethenyl]phenyl] sulfite
• SMILES: O=S([O-])Oc1cc(Nc2nc(NCCCOCCOCCO)nc(Nc3ccc(CN(CCO)CCO)cc3)n2)ccc1/C=C/c1ccc(Nc2nc(NCCCOCCOCCO)nc(Nc3ccc(S(=O)(=O)N(CCO)CCO)cc3)n2)cc1OS(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C55H76N14O18S3.2Na/c70-23-19-68(20-24-71)39-40-3-9-43(10-4-40)58-52-62-50(56-17-1-29-82-33-35-84-31-27-74)64-54(66-52)60-45-11-7-41(48(37-45)86-88(76)77)5-6-42-8-12-46(38-49(42)87-89(78)79)61-55-65-51(57-18-2-30-83-34-36-85-32-28-75)63-53(67-55)59-44-13-15-47(16-14-44)90(80,81)69(21-25-72)22-26-73;;/h3-16,37-38,70-75H,1-2,17-36,39H2,(H,76,77)(H,78,79)(H3,56,58,60,62,64,66)(H3,57,59,61,63,65,67);;/q;2*+1/p-2/b6-5+
• InChIKey: MOSCAKAWJFRJCF-TXOOBNKBSA-L
• XLogP: -4.03
• TPSA: 447.16 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 31
• Rotatable Bonds: 46
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1361.46
LogP ≤ 5	-4.03
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	31

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'}

Frequently Asked Questions

What is the IUPAC name of disodium;[5-[[4-[4-[[bis(2-hydroxyethyl)amino]methyl]anilino]-6-[3-[2-(2-hydroxyethoxy)ethoxy]propylamino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[4-[bis(2-hydroxyethyl)sulfamoyl]anilino]-6-[3-[2-(2-hydroxyethoxy)ethoxy]propylamino]-1,3,5-triazin-2-yl]amino]-2-sulfinatooxyphenyl]ethenyl]phenyl] sulfite?

The IUPAC name of disodium;[5-[[4-[4-[[bis(2-hydroxyethyl)amino]methyl]anilino]-6-[3-[2-(2-hydroxyethoxy)ethoxy]propylamino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[4-[bis(2-hydroxyethyl)sulfamoyl]anilino]-6-[3-[2-(2-hydroxyethoxy)ethoxy]propylamino]-1,3,5-triazin-2-yl]amino]-2-sulfinatooxyphenyl]ethenyl]phenyl] sulfite (CID 58520685) is disodium;[5-[[4-[4-[[bis(2-hydroxyethyl)amino]methyl]anilino]-6-[3-[2-(2-hydroxyethoxy)ethoxy]propylamino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[4-[bis(2-hydroxyethyl)sulfamoyl]anilino]-6-[3-[2-(2-hydroxyethoxy)ethoxy]propylamino]-1,3,5-triazin-2-yl]amino]-2-sulfinatooxyphenyl]ethenyl]phenyl] sulfite.

What is the SMILES notation for disodium;[5-[[4-[4-[[bis(2-hydroxyethyl)amino]methyl]anilino]-6-[3-[2-(2-hydroxyethoxy)ethoxy]propylamino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[4-[bis(2-hydroxyethyl)sulfamoyl]anilino]-6-[3-[2-(2-hydroxyethoxy)ethoxy]propylamino]-1,3,5-triazin-2-yl]amino]-2-sulfinatooxyphenyl]ethenyl]phenyl] sulfite?

The canonical SMILES for disodium;[5-[[4-[4-[[bis(2-hydroxyethyl)amino]methyl]anilino]-6-[3-[2-(2-hydroxyethoxy)ethoxy]propylamino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[4-[bis(2-hydroxyethyl)sulfamoyl]anilino]-6-[3-[2-(2-hydroxyethoxy)ethoxy]propylamino]-1,3,5-triazin-2-yl]amino]-2-sulfinatooxyphenyl]ethenyl]phenyl] sulfite is O=S([O-])Oc1cc(Nc2nc(NCCCOCCOCCO)nc(Nc3ccc(CN(CCO)CCO)cc3)n2)ccc1/C=C/c1ccc(Nc2nc(NCCCOCCOCCO)nc(Nc3ccc(S(=O)(=O)N(CCO)CCO)cc3)n2)cc1OS(=O)[O-].[Na+].[Na+].

What is the InChIKey of disodium;[5-[[4-[4-[[bis(2-hydroxyethyl)amino]methyl]anilino]-6-[3-[2-(2-hydroxyethoxy)ethoxy]propylamino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[4-[bis(2-hydroxyethyl)sulfamoyl]anilino]-6-[3-[2-(2-hydroxyethoxy)ethoxy]propylamino]-1,3,5-triazin-2-yl]amino]-2-sulfinatooxyphenyl]ethenyl]phenyl] sulfite?

The InChIKey is MOSCAKAWJFRJCF-TXOOBNKBSA-L. The full InChI is InChI=1S/C55H76N14O18S3.2Na/c70-23-19-68(20-24-71)39-40-3-9-43(10-4-40)58-52-62-50(56-17-1-29-82-33-35-84-31-27-74)64-54(66-52)60-45-11-7-41(48(37-45)86-88(76)77)5-6-42-8-12-46(38-49(42)87-89(78)79)61-55-65-51(57-18-2-30-83-34-36-85-32-28-75)63-53(67-55)59-44-13-15-47(16-14-44)90(80,81)69(21-25-72)22-26-73;;/h3-16,37-38,70-75H,1-2,17-36,39H2,(H,76,77)(H,78,79)(H3,56,58,60,62,64,66)(H3,57,59,61,63,65,67);;/q;2*+1/p-2/b6-5+;;.

What are the key properties of disodium;[5-[[4-[4-[[bis(2-hydroxyethyl)amino]methyl]anilino]-6-[3-[2-(2-hydroxyethoxy)ethoxy]propylamino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[4-[bis(2-hydroxyethyl)sulfamoyl]anilino]-6-[3-[2-(2-hydroxyethoxy)ethoxy]propylamino]-1,3,5-triazin-2-yl]amino]-2-sulfinatooxyphenyl]ethenyl]phenyl] sulfite?

disodium;[5-[[4-[4-[[bis(2-hydroxyethyl)amino]methyl]anilino]-6-[3-[2-(2-hydroxyethoxy)ethoxy]propylamino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[4-[bis(2-hydroxyethyl)sulfamoyl]anilino]-6-[3-[2-(2-hydroxyethoxy)ethoxy]propylamino]-1,3,5-triazin-2-yl]amino]-2-sulfinatooxyphenyl]ethenyl]phenyl] sulfite has a molecular weight of 1361.46 g/mol, XLogP of -4.03, 46 rotatable bonds, 12 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;[5-[[4-[4-[[bis(2-hydroxyethyl)amino]methyl]anilino]-6-[3-[2-(2-hydroxyethoxy)ethoxy]propylamino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[4-[bis(2-hydroxyethyl)sulfamoyl]anilino]-6-[3-[2-(2-hydroxyethoxy)ethoxy]propylamino]-1,3,5-triazin-2-yl]amino]-2-sulfinatooxyphenyl]ethenyl]phenyl] sulfite is sourced from PubChem (CID 58520685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).