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1-ethylpyridinium 3-[(2Z)-6-phenyl-2-[(2E)-2-{[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene}butylidene]-1,3-benzothiazol-3(2H)-yl]propane-1-sulfonate

Catalog ID
STK031856
SMILES CC/C(=C\c1sc2c([n+]1CCCS(=O)(=O)[O-])cc(cc2)c1ccccc1)/C=c/1\sc2c(n1CCCS(=O)(=O)[O-])ccc(c2)c1ccccc1.CC[n+]1ccccc1

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We supply compounds in quantities from 1 mg up to 5 g for research and development purposes only.

We do not supply quantities above 5 g.

Structure and other identifiers

2D representation rendered from the SMILES, with core physicochemical data.
Formula C44H45N3O6S4 MW 840.12 g/mol Purity >90% as per NMR
InChI
InChI=1S/C37H36N2O6S4.C7H10N/c1-2-27(23-36-38(19-9-21-48(40,41)42)32-17-15-31(26-35(32)47-36)29-13-7-4-8-14-29)24-37-39(20-10-22-49(43,44)45)33-25-30(16-18-34(33)46-37)28-11-5-3-6-12-28;1-2-8-6-4-3-5-7-8/h3-8,11-18,23-26H,2,9-10,19-22H2,1H3,(H-,40,41,42,
InChIKey
PSFFHAFDBNWHTO-UHFFFAOYSA-M
Synonyms

1ethylpyridin1ium3((2E)5phenyl2((2E)2((6phenyl3(3sulfonatopropyl)13benzothiazol3ium2yl)methylidene)butylidene)13benzothiazol3yl)propane1sulfonate
1ETHYLPYRIDINIUM3((2Z)6PHENYL2((2E)2((5PHENYL3(3SULFONATOPROPYL)13BENZOTHIAZOL3IUM2YL)METHYLIDENE)BUTYLIDENE)13BENZOTHIAZOL3(2H)YL)PROPANE1SULFONATE
CCC(=CC1=(N+)(C2=C(S1)C=C(C=C2)C3=CC=CC=C3)CCCS(=O)(=O)(O))C=C4N(C5=C(S4)C=CC(=C5)C6=CC=CC=C6)CCCS(=O)(=O)(O)CC(N+)1=CC=CC=C1
CCC(=Cc1sc2c((n+)1CCCS(=O)(=O)(O))cc(cc2)c1ccccc1)C=c1sc2c(n1CCCS(=O)(=O)(O))ccc(c2)c1ccccc1CC(n+)1ccccc1
InChI=1SC37H36N2O6S4C7H10Nc1227(233638(1992148(4041)42)32171531(2635(32)4736)29137481429)243739(20102249(4344)45)332530(161834(33)4637)28115361228128643578h3811182326H29101922H21H3(H404142434445)37H2H21H3q+1p1
MFCD03033110
STK031856
ZINC000097958175

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Available files

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