5-[[4-anilino-6-(2-hydroxypropoxy)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-(2-hydroxypropoxy)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid

C38H38N10O10S2 — CID 6437287

IUPAC5-[[4-anilino-6-(2-hydroxypropoxy)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-(2-hydroxypropoxy)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
SMILESCC(O)COc1nc(Nc2ccccc2)nc(Nc2ccc(/C=C/c3ccc(Nc4nc(Nc5ccccc5)nc(OCC(C)O)n4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)n1
InChIInChI=1S/C38H38N10O10S2/c1-23(49)21-57-37-45-33(39-27-9-5-3-6-10-27)43-35(47-37)41-29-17-15-25(31(19-29)59(51,52)53)13-14-26-16-18-30(20-32(26)60(54,55)56)42-36-44-34(40-28-11-7-4-8-12-28)46-38(48-36)58-22-24(2)50/h3-20,23-24,49-50H,21-22H2,1-2H3,(H,51,52,53)(H,54,55,56)(H2,39,41,43,45,47)(H2,40,42,44,46,48)/b14-13+
InChIKeyQEQBAGMWDBBJST-BUHFOSPRSA-N
MW858.92 g/mol
LogP5.21
Rot. Bonds18

About 5-[[4-anilino-6-(2-hydroxypropoxy)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-(2-hydroxypropoxy)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid

5-[[4-anilino-6-(2-hydroxypropoxy)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-(2-hydroxypropoxy)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid (PubChem CID 6437287) has the molecular formula C38H38N10O10S2 and a molecular weight of 858.92 g/mol. Its IUPAC name is 5-[[4-anilino-6-(2-hydroxypropoxy)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-(2-hydroxypropoxy)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid.

Molecular Properties

Compound Name5-[[4-anilino-6-(2-hydroxypropoxy)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-(2-hydroxypropoxy)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
PubChem CID6437287
Molecular FormulaC38H38N10O10S2
Molecular Weight858.92 g/mol
Exact Mass858.22
IUPAC Name5-[[4-anilino-6-(2-hydroxypropoxy)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-(2-hydroxypropoxy)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
SMILESCC(O)COc1nc(Nc2ccccc2)nc(Nc2ccc(/C=C/c3ccc(Nc4nc(Nc5ccccc5)nc(OCC(C)O)n4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)n1
InChIInChI=1S/C38H38N10O10S2/c1-23(49)21-57-37-45-33(39-27-9-5-3-6-10-27)43-35(47-37)41-29-17-15-25(31(19-29)59(51,52)53)13-14-26-16-18-30(20-32(26)60(54,55)56)42-36-44-34(40-28-11-7-4-8-12-28)46-38(48-36)58-22-24(2)50/h3-20,23-24,49-50H,21-22H2,1-2H3,(H,51,52,53)(H,54,55,56)(H2,39,41,43,45,47)(H2,40,42,44,46,48)/b14-13+
InChIKeyQEQBAGMWDBBJST-BUHFOSPRSA-N
XLogP5.21
TPSA293.12 Ų
H-Bond Donors8
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms60
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500858.92
LogP ≤ 55.21
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 5-[[4-anilino-6-(2-hydroxypropoxy)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-(2-hydroxypropoxy)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-anilino-6-(2-hydroxypropoxy)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-(2-hydroxypropoxy)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid?
The IUPAC name of 5-[[4-anilino-6-(2-hydroxypropoxy)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-(2-hydroxypropoxy)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid (CID 6437287) is 5-[[4-anilino-6-(2-hydroxypropoxy)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-(2-hydroxypropoxy)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid.
What is the SMILES notation for 5-[[4-anilino-6-(2-hydroxypropoxy)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-(2-hydroxypropoxy)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid?
The canonical SMILES for 5-[[4-anilino-6-(2-hydroxypropoxy)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-(2-hydroxypropoxy)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid is CC(O)COc1nc(Nc2ccccc2)nc(Nc2ccc(/C=C/c3ccc(Nc4nc(Nc5ccccc5)nc(OCC(C)O)n4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)n1.
What is the InChIKey of 5-[[4-anilino-6-(2-hydroxypropoxy)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-(2-hydroxypropoxy)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid?
The InChIKey is QEQBAGMWDBBJST-BUHFOSPRSA-N. The full InChI is InChI=1S/C38H38N10O10S2/c1-23(49)21-57-37-45-33(39-27-9-5-3-6-10-27)43-35(47-37)41-29-17-15-25(31(19-29)59(51,52)53)13-14-26-16-18-30(20-32(26)60(54,55)56)42-36-44-34(40-28-11-7-4-8-12-28)46-38(48-36)58-22-24(2)50/h3-20,23-24,49-50H,21-22H2,1-2H3,(H,51,52,53)(H,54,55,56)(H2,39,41,43,45,47)(H2,40,42,44,46,48)/b14-13+.
What are the key properties of 5-[[4-anilino-6-(2-hydroxypropoxy)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-(2-hydroxypropoxy)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid?
5-[[4-anilino-6-(2-hydroxypropoxy)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-(2-hydroxypropoxy)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid has a molecular weight of 858.92 g/mol, XLogP of 5.21, 18 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-anilino-6-(2-hydroxypropoxy)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-(2-hydroxypropoxy)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid is sourced from PubChem (CID 6437287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).