sodium;2-[2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-5-[[4-[bis(2-hydroxyethyl)amino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;hydride

C31H42N11NaO14S3 — CID 173393029

About sodium;2-[2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-5-[[4-[bis(2-hydroxyethyl)amino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;hydride

sodium;2-[2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-5-[[4-[bis(2-hydroxyethyl)amino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;hydride (PubChem CID 173393029) has the molecular formula C31H42N11NaO14S3 and a molecular weight of 911.93 g/mol. Its IUPAC name is sodium;2-[2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-5-[[4-[bis(2-hydroxyethyl)amino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;hydride.

Molecular Properties

• Compound Name: sodium;2-[2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-5-[[4-[bis(2-hydroxyethyl)amino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;hydride
• PubChem CID: 173393029
• Molecular Formula: C31H42N11NaO14S3
• Molecular Weight: 911.93 g/mol
• Exact Mass: 911.20
• IUPAC Name: sodium;2-[2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-5-[[4-[bis(2-hydroxyethyl)amino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;hydride
• SMILES: COc1nc(Nc2ccc(C=Cc3ccc(Nc4nc(NCCS(=O)(=O)O)nc(N(CCO)CCO)n4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)nc(N(CCO)CCO)n1.[H-].[Na+]
• InChI: InChI=1S/C31H41N11O14S3.Na.H/c1-56-31-39-28(38-30(40-31)42(11-15-45)12-16-46)34-23-7-5-21(25(19-23)59(53,54)55)3-2-20-4-6-22(18-24(20)58(50,51)52)33-27-35-26(32-8-17-57(47,48)49)36-29(37-27)41(9-13-43)10-14-44;;/h2-7,18-19,43-46H,8-17H2,1H3,(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,34,38,39,40)(H2,32,33,35,36,37);;/q;+1;-1
• InChIKey: KEKMQQFDCJTAMP-UHFFFAOYSA-N
• XLogP: -3.79
• TPSA: 373.17 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 22
• Rotatable Bonds: 23
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	911.93
LogP ≤ 5	-3.79
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	22

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 sodium;2-[2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-5-[[4-[bis(2-hydroxyethyl)amino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;hydride?

The IUPAC name of sodium;2-[2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-5-[[4-[bis(2-hydroxyethyl)amino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;hydride (CID 173393029) is sodium;2-[2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-5-[[4-[bis(2-hydroxyethyl)amino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;hydride.

What is the SMILES notation for sodium;2-[2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-5-[[4-[bis(2-hydroxyethyl)amino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;hydride?

The canonical SMILES for sodium;2-[2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-5-[[4-[bis(2-hydroxyethyl)amino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;hydride is COc1nc(Nc2ccc(C=Cc3ccc(Nc4nc(NCCS(=O)(=O)O)nc(N(CCO)CCO)n4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)nc(N(CCO)CCO)n1.[H-].[Na+].

What is the InChIKey of sodium;2-[2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-5-[[4-[bis(2-hydroxyethyl)amino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;hydride?

The InChIKey is KEKMQQFDCJTAMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N11O14S3.Na.H/c1-56-31-39-28(38-30(40-31)42(11-15-45)12-16-46)34-23-7-5-21(25(19-23)59(53,54)55)3-2-20-4-6-22(18-24(20)58(50,51)52)33-27-35-26(32-8-17-57(47,48)49)36-29(37-27)41(9-13-43)10-14-44;;/h2-7,18-19,43-46H,8-17H2,1H3,(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,34,38,39,40)(H2,32,33,35,36,37);;/q;+1;-1.

What are the key properties of sodium;2-[2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-5-[[4-[bis(2-hydroxyethyl)amino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;hydride?

sodium;2-[2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-5-[[4-[bis(2-hydroxyethyl)amino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;hydride has a molecular weight of 911.93 g/mol, XLogP of -3.79, 23 rotatable bonds, 10 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;2-[2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-5-[[4-[bis(2-hydroxyethyl)amino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;hydride is sourced from PubChem (CID 173393029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).