chempirical

2,2′-(1,2-Ethenediyl)bis[5-[[4-[bis(2-hydroxyethyl)amino]-6-(phenylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid

C40H44N12O10S2CAS 4404-43-7916.99 g/mol

Open in Covalent MOL file
OSOOHNHNNOHHONNHNNNHNHOOHNNNHSOOHO
AlcoholAlkeneSulfonic acidTertiary amine

Properties

Molecular formula
C40H44N12O10S2
Molar mass
916.99 g/mol
Exact mass
916.2745 Da
logP
0.96Crippen estimate
Polar surface area
334.5 Ų
H-bond donors / acceptors
10 / 16
Rotatable bonds
18

Identifiers

CAS number
4404-43-7
SMILES
O=S(=O)(O)c1cc(N=c2[nH]c(N(CCO)CCO)nc(=Nc3ccccc3)[nH]2)ccc1C=Cc1ccc(N=c2[nH]c(N(CCO)CCO)nc(=Nc3ccccc3)[nH]2)cc1S(=O)(=O)O
InChIKey
CNGYZEMWVAWWOB-UHFFFAOYSA-N
InChI
InChI=1S/C40H44N12O10S2/c53-21-17-51(18-22-54)39-47-35(41-29-7-3-1-4-8-29)45-37(49-39)43-31-15-13-27(33(25-31)63(57,58)59)11-12-28-14-16-32(26-34(28)64(60,61)62)44-38-46-36(42-30-9-5-2-6-10-30)48-40(50-38)52(19-23-55)20-24-56/h1-16,25-26,53-56H,17-24H2,(H,57,58,59)(H,60,61,62)(H2,41,43,45,47,49)(H2,42,44,46,48,50)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

7 names
  • Benzenesulfonic acid, 2,2′-(1,2-ethenediyl)bis[5-[[4-[bis(2-hydroxyethyl)amino]-6-(phenylamino)-1,3,5-triazin-2-yl]amino]-
  • C.I. Fluorescent brightening agent 28
  • 2,2′-Stilbenedisulfonic acid, 4,4′-bis[[4-anilino-6-[bis(2-hydroxyethyl)amino]-s-triazin-2-yl]amino]-
  • 4,4′-Bis[2-anilino-4-[bis(hydroxyethyl)amino]-s-triazin-6-ylamino]-2,2′-stilbenedisulfonic acid
  • 4,4′-Bis[[4-anilino-6-bis[(2-hydroxyethyl)amino]-s-triazin-2-yl]amino]-2,2′-stilbenedisulfonic acid
  • 4,4′-Bis[(4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl)amino]stilbene-2,2′-disulfonic acid
  • Phorwite BBH

Work with 2,2′-(1,2-Ethenediyl)bis[5-[[4-[bis(2-hydroxyethyl)amino]-6-(phenylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

C.I. Fluorescent brightener 26016090-02-164 % similar Fluorescent brightener 22016470-24-951 % similar Fluorescent brightener 8512224-06-549 % similar 4,4′-Diamino-2,2′-stilbenedisulfonic acid81-11-833 % similar Almitrine bismesylate29608-49-931 % similar 4,4′-Dinitro-2,2′-stilbenedisulfonic acid128-42-731 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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