disodium;5-[[4-anilino-6-(ethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-(ethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate

C36H34N12Na2O6S2 — CID 6538165

IUPACdisodium;5-[[4-anilino-6-(ethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-(ethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate
SMILESCCNc1nc(Nc2ccccc2)nc(Nc2ccc(/C=C/c3ccc(Nc4nc(NCC)nc(Nc5ccccc5)n4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)n1.[Na+].[Na+]
InChIInChI=1S/C36H36N12O6S2.2Na/c1-3-37-31-43-33(39-25-11-7-5-8-12-25)47-35(45-31)41-27-19-17-23(29(21-27)55(49,50)51)15-16-24-18-20-28(22-30(24)56(52,53)54)42-36-46-32(38-4-2)44-34(48-36)40-26-13-9-6-10-14-26;;/h5-22H,3-4H2,1-2H3,(H,49,50,51)(H,52,53,54)(H3,37,39,41,43,45,47)(H3,38,40,42,44,46,48);;/q;2*+1/p-2/b16-15+;;
InChIKeyMMNFJSXNIHPIPR-VRZXRVJBSA-L
MW840.86 g/mol
LogP-0.12
Rot. Bonds16

About disodium;5-[[4-anilino-6-(ethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-(ethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate

disodium;5-[[4-anilino-6-(ethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-(ethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate (PubChem CID 6538165) has the molecular formula C36H34N12Na2O6S2 and a molecular weight of 840.86 g/mol. Its IUPAC name is disodium;5-[[4-anilino-6-(ethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-(ethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate.

Molecular Properties

Compound Namedisodium;5-[[4-anilino-6-(ethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-(ethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate
PubChem CID6538165
Molecular FormulaC36H34N12Na2O6S2
Molecular Weight840.86 g/mol
Exact Mass840.20
IUPAC Namedisodium;5-[[4-anilino-6-(ethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-(ethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate
SMILESCCNc1nc(Nc2ccccc2)nc(Nc2ccc(/C=C/c3ccc(Nc4nc(NCC)nc(Nc5ccccc5)n4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)n1.[Na+].[Na+]
InChIInChI=1S/C36H36N12O6S2.2Na/c1-3-37-31-43-33(39-25-11-7-5-8-12-25)47-35(45-31)41-27-19-17-23(29(21-27)55(49,50)51)15-16-24-18-20-28(22-30(24)56(52,53)54)42-36-46-32(38-4-2)44-34(48-36)40-26-13-9-6-10-14-26;;/h5-22H,3-4H2,1-2H3,(H,49,50,51)(H,52,53,54)(H3,37,39,41,43,45,47)(H3,38,40,42,44,46,48);;/q;2*+1/p-2/b16-15+;;
InChIKeyMMNFJSXNIHPIPR-VRZXRVJBSA-L
XLogP-0.12
TPSA263.92 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500840.86
LogP ≤ 5-0.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze disodium;5-[[4-anilino-6-(ethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-(ethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate with MolForge

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Related Compounds

Fluorescent Brightener 220
CID 6850780
4,4'-bis(2-morpholino-4-anilino-s-triazinyl-6-amino)stilbene-2,2'-disulfonic acid disodium salt
CID 27677
Tinopal DMS
CID 6433657
Tinopal 5BM
CID 6433586
Fluorescent Brightener 28
CID 6108780
Mln1202
CID 16156223
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

Frequently Asked Questions

What is the IUPAC name of disodium;5-[[4-anilino-6-(ethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-(ethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate?
The IUPAC name of disodium;5-[[4-anilino-6-(ethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-(ethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate (CID 6538165) is disodium;5-[[4-anilino-6-(ethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-(ethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate.
What is the SMILES notation for disodium;5-[[4-anilino-6-(ethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-(ethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate?
The canonical SMILES for disodium;5-[[4-anilino-6-(ethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-(ethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate is CCNc1nc(Nc2ccccc2)nc(Nc2ccc(/C=C/c3ccc(Nc4nc(NCC)nc(Nc5ccccc5)n4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)n1.[Na+].[Na+].
What is the InChIKey of disodium;5-[[4-anilino-6-(ethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-(ethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate?
The InChIKey is MMNFJSXNIHPIPR-VRZXRVJBSA-L. The full InChI is InChI=1S/C36H36N12O6S2.2Na/c1-3-37-31-43-33(39-25-11-7-5-8-12-25)47-35(45-31)41-27-19-17-23(29(21-27)55(49,50)51)15-16-24-18-20-28(22-30(24)56(52,53)54)42-36-46-32(38-4-2)44-34(48-36)40-26-13-9-6-10-14-26;;/h5-22H,3-4H2,1-2H3,(H,49,50,51)(H,52,53,54)(H3,37,39,41,43,45,47)(H3,38,40,42,44,46,48);;/q;2*+1/p-2/b16-15+;;.
What are the key properties of disodium;5-[[4-anilino-6-(ethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-(ethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate?
disodium;5-[[4-anilino-6-(ethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-(ethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate has a molecular weight of 840.86 g/mol, XLogP of -0.12, 16 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;5-[[4-anilino-6-(ethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-(ethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate is sourced from PubChem (CID 6538165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).