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

C20H20N12O6S2 — CID 6437803

IUPAC5-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
SMILESNc1nc(N)nc(Nc2ccc(/C=C/c3ccc(Nc4nc(N)nc(N)n4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)n1
InChIInChI=1S/C20H20N12O6S2/c21-15-27-16(22)30-19(29-15)25-11-5-3-9(13(7-11)39(33,34)35)1-2-10-4-6-12(8-14(10)40(36,37)38)26-20-31-17(23)28-18(24)32-20/h1-8H,(H,33,34,35)(H,36,37,38)(H5,21,22,25,27,29,30)(H5,23,24,26,28,31,32)/b2-1+
InChIKeyPHXYKRIGWBYQSI-OWOJBTEDSA-N
MW588.59 g/mol
LogP0.54
Rot. Bonds8

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

5-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid (PubChem CID 6437803) has the molecular formula C20H20N12O6S2 and a molecular weight of 588.59 g/mol. Its IUPAC name is 5-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid.

Molecular Properties

Compound Name5-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
PubChem CID6437803
Molecular FormulaC20H20N12O6S2
Molecular Weight588.59 g/mol
Exact Mass588.11
IUPAC Name5-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
SMILESNc1nc(N)nc(Nc2ccc(/C=C/c3ccc(Nc4nc(N)nc(N)n4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)n1
InChIInChI=1S/C20H20N12O6S2/c21-15-27-16(22)30-19(29-15)25-11-5-3-9(13(7-11)39(33,34)35)1-2-10-4-6-12(8-14(10)40(36,37)38)26-20-31-17(23)28-18(24)32-20/h1-8H,(H,33,34,35)(H,36,37,38)(H5,21,22,25,27,29,30)(H5,23,24,26,28,31,32)/b2-1+
InChIKeyPHXYKRIGWBYQSI-OWOJBTEDSA-N
XLogP0.54
TPSA314.22 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500588.59
LogP ≤ 50.54
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Tinopal 5BM
CID 6433586
Fluorescent Brightener 28
CID 6108780
Calcofluor White
CID 43030
2,2'-(1,2-Ethenediyl)bis(5-((4-(bis(2-hydroxyethyl)amino)-6-(phenylamino)-1,3,5-triazin-2-yl)amino)benzenesulfonic acid
CID 43031
Cellufluor
CID 6434593
Fluorescent Brightener 85
CID 6440859
Fluorescent brightener 24
CID 14422805
Hexasodium 2,2'-[vinylenebis[(3-sulphonato-4,1-phenylene)imino[6-(diethylamino)-1,3,5-triazine-4,2-diyl]imino]]bis(benzene-1,4-disulphonate)
CID 6436733
Fluorescent Brightener 208
CID 6538165
4,4'-Bis[(4-(phenylamino)-6-methoxy-1,3,5-triazin-2-YL)amino]stilbene-2,2'-disulfonic acid
CID 108536
Cellu-brite
CID 6436869
Benzenesulfonic acid, 2,2'-(1,2-ethenediyl)bis(5-((4-(methylamino)-6-(phenylamino)-1,3,5-triazin-2-yl)amino)-, sodium salt (1:?)
CID 6439960

Frequently Asked Questions

What is the IUPAC name of 5-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid?
The IUPAC name of 5-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid (CID 6437803) is 5-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid.
What is the SMILES notation for 5-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid?
The canonical SMILES for 5-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid is Nc1nc(N)nc(Nc2ccc(/C=C/c3ccc(Nc4nc(N)nc(N)n4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)n1.
What is the InChIKey of 5-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid?
The InChIKey is PHXYKRIGWBYQSI-OWOJBTEDSA-N. The full InChI is InChI=1S/C20H20N12O6S2/c21-15-27-16(22)30-19(29-15)25-11-5-3-9(13(7-11)39(33,34)35)1-2-10-4-6-12(8-14(10)40(36,37)38)26-20-31-17(23)28-18(24)32-20/h1-8H,(H,33,34,35)(H,36,37,38)(H5,21,22,25,27,29,30)(H5,23,24,26,28,31,32)/b2-1+.
What are the key properties of 5-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid?
5-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid has a molecular weight of 588.59 g/mol, XLogP of 0.54, 8 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid is sourced from PubChem (CID 6437803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).