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Vitas-M small molecule compound

3-[5-(ethoxycarbonyl)-2-{(1E,3E)-3-[5-(ethoxycarbonyl)-1,3-diethyl-1,3-dihydro-2H-benzimidazol-2-ylidene]prop-1-en-1-yl}-1-ethyl-1H-3,1-benzimidazol-3-ium-3-yl]propane-1-sulfonate

Catalog ID
STK396360
SMILES CCOC(=O)c1ccc2c(c1)[n+](CCCS(=O)(=O)[O-])c(n2CC)/C=C/C=c\1/n(CC)c2c(n1CC)ccc(c2)C(=O)OCC

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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 C32H40N4O7S MW 624.76 g/mol Purity >90% as per NMR
InChI
InChI=1S/C32H40N4O7S/c1-6-33-25-17-15-23(31(37)42-9-4)21-27(25)35(8-3)29(33)13-11-14-30-34(7-2)26-18-16-24(32(38)43-10-5)22-28(26)36(30)19-12-20-44(39,40)41/h11,13-18,21-22H,6-10,12,19-20H2,1-5H3
InChIKey
KQWVLCVNSSNCQU-UHFFFAOYSA-N
Synonyms
32634-40-5
3(2((1E)3(5(ETHOXYCARBONYL)13DIETHYL(3HYDROBENZIMIDAZOL2YLIDENE))PROP1ENYL)5(ETHOXYCARBONYL)1ETHYLBENZIMIDAZOL3YL)PROPANESULFONICACID
3(5(ETHOXYCARBONYL)2((1E3E)3(5(ETHOXYCARBONYL)13DIETHYL13DIHYDRO2HBENZIMIDAZOL2YLIDENE)PROP1EN1YL)1ETHYL1H31BENZIMIDAZOL3IUM3YL)PROPANE1SULFONATE
3(6ETHOXYCARBONYL2((E3E)3(5ETHOXYCARBONYL13DIETHYLBENZIMIDAZOL2YLIDENE)PROP1ENYL)3ETHYLBENZIMIDAZOL3IUM1YL)PROPANE1SULFONATE
3(6ETHOXYCARBONYL2((E3Z)3(5ETHOXYCARBONYL13DIETHYLBENZIMIDAZOL2YLIDENE)PROP1ENYL)3ETHYLBENZIMIDAZOL3IUM1YL)PROPANE1SULFONATE
3(6ETHOXYCARBONYL2(3(5ETHOXYCARBONYL13DIETHYLBENZIMIDAZOL2YLIDENE)PROP1ENYL)3ETHYLBENZIMIDAZOL3IUM1YL)PROPANE1SULFONATE
32634405
5CARBETHOXY1ETHYL3(3SULFOPROPYL)2(3(5CARBETHOXY13DIETHYL13DIHYDRO2HBENZIMIDAZOL2YLIDENE)1PROPENYL)1HBENZIMIDAZOLIUMINNERSALT
5CARBETHOXY1ETHYL32(31PROPENYL)1HBENZIMIDAZOLIUMINNERSALT
CCN1C2=C(C=C(C=C2)C(=O)OCC)N(C1=CC=CC3=(N+)(C4=C(N3CCCS(=O)(=O)(O))C=C(C=C4)C(=O)OCC)CC)CC
CCOC(=O)c1ccc2c(c1)(n+)(CCCS(=O)(=O)(O))c(n2CC)C=CC=c1n(CC)c2c(n1CC)ccc(c2)C(=O)OCC
InChI=1SC32H40N4O7Sc163325171523(31(37)4294)2127(25)35(83)29(33)1311143034(72)26181624(32(38)43105)2228(26)36(30)19122044(3940)41h1113182122H610121920H215H3
MFCD00317165
ZINC000004013454

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Available files

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