5-[[4-[2-(dimethylamino)ethoxy]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[2-(dimethylamino)ethoxy]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid

C34H46N12O10S2 — CID 163880475

About 5-[[4-[2-(dimethylamino)ethoxy]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[2-(dimethylamino)ethoxy]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid

5-[[4-[2-(dimethylamino)ethoxy]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[2-(dimethylamino)ethoxy]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid (PubChem CID 163880475) has the molecular formula C34H46N12O10S2 and a molecular weight of 846.95 g/mol. Its IUPAC name is 5-[[4-[2-(dimethylamino)ethoxy]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[2-(dimethylamino)ethoxy]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 5-[[4-[2-(dimethylamino)ethoxy]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[2-(dimethylamino)ethoxy]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
• PubChem CID: 163880475
• Molecular Formula: C34H46N12O10S2
• Molecular Weight: 846.95 g/mol
• Exact Mass: 846.29
• IUPAC Name: 5-[[4-[2-(dimethylamino)ethoxy]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[2-(dimethylamino)ethoxy]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
• SMILES: CN(C)CCOc1nc(NCCO)nc(Nc2ccc(/C=C/c3ccc(Nc4nc(OCCN(C)C)nc(N5CCOCC5)n4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)n1
• InChI: InChI=1S/C34H46N12O10S2/c1-44(2)12-19-55-33-40-29(35-11-16-47)38-30(41-33)36-25-9-7-23(27(21-25)57(48,49)50)5-6-24-8-10-26(22-28(24)58(51,52)53)37-31-39-32(46-14-17-54-18-15-46)43-34(42-31)56-20-13-45(3)4/h5-10,21-22,47H,11-20H2,1-4H3,(H,48,49,50)(H,51,52,53)(H,37,39,42,43)(H2,35,36,38,40,41)/b6-5+
• InChIKey: PSTHWOHPFZHBFZ-AATRIKPKSA-N
• XLogP: 1.33
• TPSA: 279.81 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 20
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	846.95
LogP ≤ 5	1.33
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

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 5-[[4-[2-(dimethylamino)ethoxy]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[2-(dimethylamino)ethoxy]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid?

The IUPAC name of 5-[[4-[2-(dimethylamino)ethoxy]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[2-(dimethylamino)ethoxy]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid (CID 163880475) is 5-[[4-[2-(dimethylamino)ethoxy]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[2-(dimethylamino)ethoxy]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid.

What is the SMILES notation for 5-[[4-[2-(dimethylamino)ethoxy]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[2-(dimethylamino)ethoxy]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid?

The canonical SMILES for 5-[[4-[2-(dimethylamino)ethoxy]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[2-(dimethylamino)ethoxy]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid is CN(C)CCOc1nc(NCCO)nc(Nc2ccc(/C=C/c3ccc(Nc4nc(OCCN(C)C)nc(N5CCOCC5)n4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)n1.

What is the InChIKey of 5-[[4-[2-(dimethylamino)ethoxy]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[2-(dimethylamino)ethoxy]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid?

The InChIKey is PSTHWOHPFZHBFZ-AATRIKPKSA-N. The full InChI is InChI=1S/C34H46N12O10S2/c1-44(2)12-19-55-33-40-29(35-11-16-47)38-30(41-33)36-25-9-7-23(27(21-25)57(48,49)50)5-6-24-8-10-26(22-28(24)58(51,52)53)37-31-39-32(46-14-17-54-18-15-46)43-34(42-31)56-20-13-45(3)4/h5-10,21-22,47H,11-20H2,1-4H3,(H,48,49,50)(H,51,52,53)(H,37,39,42,43)(H2,35,36,38,40,41)/b6-5+.

What are the key properties of 5-[[4-[2-(dimethylamino)ethoxy]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[2-(dimethylamino)ethoxy]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid?

5-[[4-[2-(dimethylamino)ethoxy]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[2-(dimethylamino)ethoxy]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid has a molecular weight of 846.95 g/mol, XLogP of 1.33, 20 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[2-(dimethylamino)ethoxy]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[2-(dimethylamino)ethoxy]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid is sourced from PubChem (CID 163880475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).