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

C32H45N11NaO15S3+ — CID 119057831

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

sodium;2-[(E)-2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-5-[[4-methoxy-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;2-(2-hydroxyethylamino)ethanol (PubChem CID 119057831) has the molecular formula C32H45N11NaO15S3+ and a molecular weight of 942.96 g/mol. Its IUPAC name is sodium;2-[(E)-2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-5-[[4-methoxy-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;2-(2-hydroxyethylamino)ethanol.

Molecular Properties

• Compound Name: sodium;2-[(E)-2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-5-[[4-methoxy-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;2-(2-hydroxyethylamino)ethanol
• PubChem CID: 119057831
• Molecular Formula: C32H45N11NaO15S3+
• Molecular Weight: 942.96 g/mol
• Exact Mass: 942.22
• IUPAC Name: sodium;2-[(E)-2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-5-[[4-methoxy-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;2-(2-hydroxyethylamino)ethanol
• SMILES: COc1nc(NCCS(=O)(=O)O)nc(Nc2ccc(/C=C/c3ccc(Nc4nc(OC)nc(N(CCO)CCO)n4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)n1.OCCNCCO.[Na+]
• InChI: InChI=1S/C28H34N10O13S3.C4H11NO2.Na/c1-50-27-34-23(29-9-14-52(41,42)43)32-24(35-27)30-19-7-5-17(21(15-19)53(44,45)46)3-4-18-6-8-20(16-22(18)54(47,48)49)31-25-33-26(37-28(36-25)51-2)38(10-12-39)11-13-40;6-3-1-5-2-4-7;/h3-8,15-16,39-40H,9-14H2,1-2H3,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,31,33,36,37)(H2,29,30,32,34,35);5-7H,1-4H2;/q;;+1/b4-3+
• InChIKey: FRARBMHVIJTNMN-CZEFNJPISA-N
• XLogP: -4.12
• TPSA: 391.19 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 23
• Rotatable Bonds: 23
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	942.96
LogP ≤ 5	-4.12
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	23

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

The IUPAC name of sodium;2-[(E)-2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-5-[[4-methoxy-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;2-(2-hydroxyethylamino)ethanol (CID 119057831) is sodium;2-[(E)-2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-5-[[4-methoxy-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;2-(2-hydroxyethylamino)ethanol.

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

The canonical SMILES for sodium;2-[(E)-2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-5-[[4-methoxy-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;2-(2-hydroxyethylamino)ethanol is COc1nc(NCCS(=O)(=O)O)nc(Nc2ccc(/C=C/c3ccc(Nc4nc(OC)nc(N(CCO)CCO)n4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)n1.OCCNCCO.[Na+].

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

The InChIKey is FRARBMHVIJTNMN-CZEFNJPISA-N. The full InChI is InChI=1S/C28H34N10O13S3.C4H11NO2.Na/c1-50-27-34-23(29-9-14-52(41,42)43)32-24(35-27)30-19-7-5-17(21(15-19)53(44,45)46)3-4-18-6-8-20(16-22(18)54(47,48)49)31-25-33-26(37-28(36-25)51-2)38(10-12-39)11-13-40;6-3-1-5-2-4-7;/h3-8,15-16,39-40H,9-14H2,1-2H3,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,31,33,36,37)(H2,29,30,32,34,35);5-7H,1-4H2;/q;;+1/b4-3+;;.

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

sodium;2-[(E)-2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-5-[[4-methoxy-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;2-(2-hydroxyethylamino)ethanol has a molecular weight of 942.96 g/mol, XLogP of -4.12, 23 rotatable bonds, 11 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;2-[(E)-2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-5-[[4-methoxy-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;2-(2-hydroxyethylamino)ethanol is sourced from PubChem (CID 119057831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).