5-[[4,6-bis(2,3-dihydroxypropylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4,6-bis(2,3-dihydroxypropylamino)-1,3,5-triazin-2-yl]amino]-2-sulfinooxyphenyl]ethenyl]benzenesulfonic acid

C32H44N12O14S2 — CID 21365595

IUPAC5-[[4,6-bis(2,3-dihydroxypropylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4,6-bis(2,3-dihydroxypropylamino)-1,3,5-triazin-2-yl]amino]-2-sulfinooxyphenyl]ethenyl]benzenesulfonic acid
SMILESO=S(O)Oc1cc(Nc2nc(NCC(O)CO)nc(NCC(O)CO)n2)ccc1/C=C/c1ccc(Nc2nc(NCC(O)CO)nc(NCC(O)CO)n2)cc1S(=O)(=O)O
InChIInChI=1S/C32H44N12O14S2/c45-13-21(49)9-33-27-39-28(34-10-22(50)14-46)42-31(41-27)37-19-5-3-17(25(7-19)58-59(53)54)1-2-18-4-6-20(8-26(18)60(55,56)57)38-32-43-29(35-11-23(51)15-47)40-30(44-32)36-12-24(52)16-48/h1-8,21-24,45-52H,9-16H2,(H,53,54)(H,55,56,57)(H3,33,34,37,39,41,42)(H3,35,36,38,40,43,44)/b2-1+
InChIKeyPESFMLWFISVMJT-OWOJBTEDSA-N
MW884.91 g/mol
LogP-2.46
Rot. Bonds25

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

5-[[4,6-bis(2,3-dihydroxypropylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4,6-bis(2,3-dihydroxypropylamino)-1,3,5-triazin-2-yl]amino]-2-sulfinooxyphenyl]ethenyl]benzenesulfonic acid (PubChem CID 21365595) has the molecular formula C32H44N12O14S2 and a molecular weight of 884.91 g/mol. Its IUPAC name is 5-[[4,6-bis(2,3-dihydroxypropylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4,6-bis(2,3-dihydroxypropylamino)-1,3,5-triazin-2-yl]amino]-2-sulfinooxyphenyl]ethenyl]benzenesulfonic acid.

Molecular Properties

Compound Name5-[[4,6-bis(2,3-dihydroxypropylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4,6-bis(2,3-dihydroxypropylamino)-1,3,5-triazin-2-yl]amino]-2-sulfinooxyphenyl]ethenyl]benzenesulfonic acid
PubChem CID21365595
Molecular FormulaC32H44N12O14S2
Molecular Weight884.91 g/mol
Exact Mass884.25
IUPAC Name5-[[4,6-bis(2,3-dihydroxypropylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4,6-bis(2,3-dihydroxypropylamino)-1,3,5-triazin-2-yl]amino]-2-sulfinooxyphenyl]ethenyl]benzenesulfonic acid
SMILESO=S(O)Oc1cc(Nc2nc(NCC(O)CO)nc(NCC(O)CO)n2)ccc1/C=C/c1ccc(Nc2nc(NCC(O)CO)nc(NCC(O)CO)n2)cc1S(=O)(=O)O
InChIInChI=1S/C32H44N12O14S2/c45-13-21(49)9-33-27-39-28(34-10-22(50)14-46)42-31(41-27)37-19-5-3-17(25(7-19)58-59(53)54)1-2-18-4-6-20(8-26(18)60(55,56)57)38-32-43-29(35-11-23(51)15-47)40-30(44-32)36-12-24(52)16-48/h1-8,21-24,45-52H,9-16H2,(H,53,54)(H,55,56,57)(H3,33,34,37,39,41,42)(H3,35,36,38,40,43,44)/b2-1+
InChIKeyPESFMLWFISVMJT-OWOJBTEDSA-N
XLogP-2.46
TPSA412.26 Ų
H-Bond Donors16
H-Bond Acceptors24
Rotatable Bonds25
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500884.91
LogP ≤ 5-2.46
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze 5-[[4,6-bis(2,3-dihydroxypropylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4,6-bis(2,3-dihydroxypropylamino)-1,3,5-triazin-2-yl]amino]-2-sulfinooxyphenyl]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

5-[[4-(2,3-dihydroxypropylamino)-6-[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(2,3-dihydroxypropylamino)-6-[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 21365574
disodium;5-[[4-(2,3-dihydroxypropylamino)-6-[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-(2,3-dihydroxypropylamino)-6-[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]-2-sulfinatooxyphenyl]ethenyl]benzenesulfonate
CID 59100629
[5-[[4,6-bis(butylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4,6-bis(butylamino)-1,3,5-triazin-2-yl]amino]-2-sulfinooxyphenyl]ethenyl]phenyl] hydrogen sulfite
CID 58520692
[5-[[4-anilino-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-[2-(methylamino)ethylamino]-1,3,5-triazin-2-yl]amino]-2-sulfinooxyphenyl]ethenyl]phenyl] hydrogen sulfite
CID 58520712
5-[[4,6-bis(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4,6-bis(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 118923030
5-[[4-(2-hydroxyethylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(2-hydroxyethylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 6441425
3-[[4-[4-[[4,6-bis(2,3-dihydroxypropylamino)-1,3,5-triazin-2-yl]amino]anilino]-6-(2,3-dihydroxypropylamino)-1,3,5-triazin-2-yl]amino]propane-1,2-diol
CID 21351792
CID 173062816
CID 173062816
C.I. Fluorescent Brightener 85
CID 166600387
5-[(4,6-dichloropyrimidin-2-yl)amino]-2-[(E)-2-[4-[(4,6-dichloropyrimidin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 14716286
5-[[4-(4-sulfoanilino)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[2-sulfo-4-[[4-(4-sulfoanilino)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]phenyl]ethenyl]benzenesulfonic acid
CID 89391175
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

Frequently Asked Questions

What is the IUPAC name of 5-[[4,6-bis(2,3-dihydroxypropylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4,6-bis(2,3-dihydroxypropylamino)-1,3,5-triazin-2-yl]amino]-2-sulfinooxyphenyl]ethenyl]benzenesulfonic acid?
The IUPAC name of 5-[[4,6-bis(2,3-dihydroxypropylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4,6-bis(2,3-dihydroxypropylamino)-1,3,5-triazin-2-yl]amino]-2-sulfinooxyphenyl]ethenyl]benzenesulfonic acid (CID 21365595) is 5-[[4,6-bis(2,3-dihydroxypropylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4,6-bis(2,3-dihydroxypropylamino)-1,3,5-triazin-2-yl]amino]-2-sulfinooxyphenyl]ethenyl]benzenesulfonic acid.
What is the SMILES notation for 5-[[4,6-bis(2,3-dihydroxypropylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4,6-bis(2,3-dihydroxypropylamino)-1,3,5-triazin-2-yl]amino]-2-sulfinooxyphenyl]ethenyl]benzenesulfonic acid?
The canonical SMILES for 5-[[4,6-bis(2,3-dihydroxypropylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4,6-bis(2,3-dihydroxypropylamino)-1,3,5-triazin-2-yl]amino]-2-sulfinooxyphenyl]ethenyl]benzenesulfonic acid is O=S(O)Oc1cc(Nc2nc(NCC(O)CO)nc(NCC(O)CO)n2)ccc1/C=C/c1ccc(Nc2nc(NCC(O)CO)nc(NCC(O)CO)n2)cc1S(=O)(=O)O.
What is the InChIKey of 5-[[4,6-bis(2,3-dihydroxypropylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4,6-bis(2,3-dihydroxypropylamino)-1,3,5-triazin-2-yl]amino]-2-sulfinooxyphenyl]ethenyl]benzenesulfonic acid?
The InChIKey is PESFMLWFISVMJT-OWOJBTEDSA-N. The full InChI is InChI=1S/C32H44N12O14S2/c45-13-21(49)9-33-27-39-28(34-10-22(50)14-46)42-31(41-27)37-19-5-3-17(25(7-19)58-59(53)54)1-2-18-4-6-20(8-26(18)60(55,56)57)38-32-43-29(35-11-23(51)15-47)40-30(44-32)36-12-24(52)16-48/h1-8,21-24,45-52H,9-16H2,(H,53,54)(H,55,56,57)(H3,33,34,37,39,41,42)(H3,35,36,38,40,43,44)/b2-1+.
What are the key properties of 5-[[4,6-bis(2,3-dihydroxypropylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4,6-bis(2,3-dihydroxypropylamino)-1,3,5-triazin-2-yl]amino]-2-sulfinooxyphenyl]ethenyl]benzenesulfonic acid?
5-[[4,6-bis(2,3-dihydroxypropylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4,6-bis(2,3-dihydroxypropylamino)-1,3,5-triazin-2-yl]amino]-2-sulfinooxyphenyl]ethenyl]benzenesulfonic acid has a molecular weight of 884.91 g/mol, XLogP of -2.46, 25 rotatable bonds, 16 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4,6-bis(2,3-dihydroxypropylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4,6-bis(2,3-dihydroxypropylamino)-1,3,5-triazin-2-yl]amino]-2-sulfinooxyphenyl]ethenyl]benzenesulfonic acid is sourced from PubChem (CID 21365595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).