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

C36H34ClN11O10S2 — CID 173043468

IUPAC5-[[4-anilino-6-[bis(2-hydroxyethoxy)amino]-1,3,5-triazin-2-yl]amino]-2-[2-[4-[(4-anilino-6-chloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
SMILESO=S(=O)(O)c1cc(Nc2nc(Cl)nc(Nc3ccccc3)n2)ccc1C=Cc1ccc(Nc2nc(Nc3ccccc3)nc(N(OCCO)OCCO)n2)cc1S(=O)(=O)O
InChIInChI=1S/C36H34ClN11O10S2/c37-31-42-32(38-25-7-3-1-4-8-25)44-33(43-31)40-27-15-13-23(29(21-27)59(51,52)53)11-12-24-14-16-28(22-30(24)60(54,55)56)41-35-45-34(39-26-9-5-2-6-10-26)46-36(47-35)48(57-19-17-49)58-20-18-50/h1-16,21-22,49-50H,17-20H2,(H,51,52,53)(H,54,55,56)(H2,38,40,42,43,44)(H2,39,41,45,46,47)
InChIKeyYICKHHUTVZXMLK-UHFFFAOYSA-N
MW880.32 g/mol
LogP5.00
Rot. Bonds19

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

5-[[4-anilino-6-[bis(2-hydroxyethoxy)amino]-1,3,5-triazin-2-yl]amino]-2-[2-[4-[(4-anilino-6-chloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid (PubChem CID 173043468) has the molecular formula C36H34ClN11O10S2 and a molecular weight of 880.32 g/mol. Its IUPAC name is 5-[[4-anilino-6-[bis(2-hydroxyethoxy)amino]-1,3,5-triazin-2-yl]amino]-2-[2-[4-[(4-anilino-6-chloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid.

Molecular Properties

Compound Name5-[[4-anilino-6-[bis(2-hydroxyethoxy)amino]-1,3,5-triazin-2-yl]amino]-2-[2-[4-[(4-anilino-6-chloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
PubChem CID173043468
Molecular FormulaC36H34ClN11O10S2
Molecular Weight880.32 g/mol
Exact Mass879.16
IUPAC Name5-[[4-anilino-6-[bis(2-hydroxyethoxy)amino]-1,3,5-triazin-2-yl]amino]-2-[2-[4-[(4-anilino-6-chloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
SMILESO=S(=O)(O)c1cc(Nc2nc(Cl)nc(Nc3ccccc3)n2)ccc1C=Cc1ccc(Nc2nc(Nc3ccccc3)nc(N(OCCO)OCCO)n2)cc1S(=O)(=O)O
InChIInChI=1S/C36H34ClN11O10S2/c37-31-42-32(38-25-7-3-1-4-8-25)44-33(43-31)40-27-15-13-23(29(21-27)59(51,52)53)11-12-24-14-16-28(22-30(24)60(54,55)56)41-35-45-34(39-26-9-5-2-6-10-26)46-36(47-35)48(57-19-17-49)58-20-18-50/h1-16,21-22,49-50H,17-20H2,(H,51,52,53)(H,54,55,56)(H2,38,40,42,43,44)(H2,39,41,45,46,47)
InChIKeyYICKHHUTVZXMLK-UHFFFAOYSA-N
XLogP5.00
TPSA296.36 Ų
H-Bond Donors8
H-Bond Acceptors19
Rotatable Bonds19
Heavy Atoms60
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500880.32
LogP ≤ 55.00
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

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

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Related Compounds

5-amino-2-[2-[4-[[4-anilino-6-[bis(2-hydroxyethoxy)amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 173043445
5-[[4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 6108780
5-[[4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid;methane
CID 161406259
disodium;5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[2-[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid;hydride
CID 173455880
bis(2-aminoethanol);5-[[4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 6441426
C.I. Fluorescent Brightener 85
CID 166600387
5-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 6441579
sodium;5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid;hydron
CID 87355454
sodium;5-[(4-anilino-6-methoxy-1,3,5-triazin-2-yl)amino]-2-[2-[4-[(4-anilino-6-methoxy-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid;hydride
CID 173450709
4-[[4-[bis(2-hydroxyethoxy)amino]-6-[4-[2-[4-[[4-[bis(2-hydroxyethoxy)amino]-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]phenyl]ethenyl]anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
CID 173426676
CID 173063141
CID 173063141
CID 173062816
CID 173062816

Frequently Asked Questions

What is the IUPAC name of 5-[[4-anilino-6-[bis(2-hydroxyethoxy)amino]-1,3,5-triazin-2-yl]amino]-2-[2-[4-[(4-anilino-6-chloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid?
The IUPAC name of 5-[[4-anilino-6-[bis(2-hydroxyethoxy)amino]-1,3,5-triazin-2-yl]amino]-2-[2-[4-[(4-anilino-6-chloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid (CID 173043468) is 5-[[4-anilino-6-[bis(2-hydroxyethoxy)amino]-1,3,5-triazin-2-yl]amino]-2-[2-[4-[(4-anilino-6-chloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid.
What is the SMILES notation for 5-[[4-anilino-6-[bis(2-hydroxyethoxy)amino]-1,3,5-triazin-2-yl]amino]-2-[2-[4-[(4-anilino-6-chloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid?
The canonical SMILES for 5-[[4-anilino-6-[bis(2-hydroxyethoxy)amino]-1,3,5-triazin-2-yl]amino]-2-[2-[4-[(4-anilino-6-chloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid is O=S(=O)(O)c1cc(Nc2nc(Cl)nc(Nc3ccccc3)n2)ccc1C=Cc1ccc(Nc2nc(Nc3ccccc3)nc(N(OCCO)OCCO)n2)cc1S(=O)(=O)O.
What is the InChIKey of 5-[[4-anilino-6-[bis(2-hydroxyethoxy)amino]-1,3,5-triazin-2-yl]amino]-2-[2-[4-[(4-anilino-6-chloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid?
The InChIKey is YICKHHUTVZXMLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34ClN11O10S2/c37-31-42-32(38-25-7-3-1-4-8-25)44-33(43-31)40-27-15-13-23(29(21-27)59(51,52)53)11-12-24-14-16-28(22-30(24)60(54,55)56)41-35-45-34(39-26-9-5-2-6-10-26)46-36(47-35)48(57-19-17-49)58-20-18-50/h1-16,21-22,49-50H,17-20H2,(H,51,52,53)(H,54,55,56)(H2,38,40,42,43,44)(H2,39,41,45,46,47).
What are the key properties of 5-[[4-anilino-6-[bis(2-hydroxyethoxy)amino]-1,3,5-triazin-2-yl]amino]-2-[2-[4-[(4-anilino-6-chloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid?
5-[[4-anilino-6-[bis(2-hydroxyethoxy)amino]-1,3,5-triazin-2-yl]amino]-2-[2-[4-[(4-anilino-6-chloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid has a molecular weight of 880.32 g/mol, XLogP of 5.00, 19 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-anilino-6-[bis(2-hydroxyethoxy)amino]-1,3,5-triazin-2-yl]amino]-2-[2-[4-[(4-anilino-6-chloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid is sourced from PubChem (CID 173043468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).