3,3-DIMETHYL-2-[2-[2-CHLORO-3-[2-[1,3-DIHYDRO-3,3-DIMETHYL-5-SULFO-1-(4-SULFOBUTYL)-2H-INDOL-2-YLIDENE]ETHYLIDENE]-1-CYCLOHEXEN-1-YL]ETHENYL]-5-SULFO-1-(4-SULFOBUTYL)-3H-INDOLIUM INNER SALT TRISODIUM SALT

CAS No.
162093-39-2
CCD No.
CCD01021180
Formula
C38 H44 Cl N2 O12 S4 . 3 Na
MolWeight
953.455

Basic Information

Product Name: 3,3-DIMETHYL-2-[2-[2-CHLORO-3-[2-[1,3-DIHYDRO-3,3-DIMETHYL-5-SULFO-1-(4-SULFOBUTYL)-2H-INDOL-2-YLIDENE]ETHYLIDENE]-1-CYCLOHEXEN-1-YL]ETHENYL]-5-SULFO-1-(4-SULFOBUTYL)-3H-INDOLIUM INNER SALT TRISODIUM SALT
CAS: 162093-39-2
English Synonyms: TRISODIUM 2-(2-(2-CHLORO-3-(2-(3,3-DIMETHYL-5-SULFONATO-1-(4-SULFONATOBUTYL)INDOLIN-2-YLIDENE)ETHYLIDENE)CYCLOHEX-1-ENYL)VINYL)-3,3-DIMETHYL-1-(4-SULFONATOBUTYL)-3H-INDOLIUM-5-SULFONATE ; 3,3-DIMETHYL-2-[2-[2-CHLORO-3-[2-[1,3-DIHYDRO-3,3-DIMETHYL-5-SULFO-1-(4-SULFOBUTYL)-2H-INDOL-2-YLIDENE]ETHYLIDENE]-1-CYCLOHEXEN-1-YL]ETHENYL]-5-SULFO-1-(4-SULFOBUTYL)-3H-INDOLIUM INNER SALT TRISODIUM SALT
MDL Number.: MFCD11114409
H bond acceptor: 14
H bond donor: 0
Smile: CC1(c2cc(ccc2[N+](=C1/C=C/C3=C(/C(=C/C=C/4\C(c5cc(ccc5N4CCCCS(=O)(=O)[O-])S(=O)(=O)[O-])(C)C)/CCC3)Cl)CCCCS(=O)(=O)[O-])S(=O)(=O)[O-])C.[Na+].[Na+].[Na+]
InChi: InChI=1S/C38H47ClN2O12S4.3Na/c1-37(2)30-24-28(56(48,49)50)14-16-32(30)40(20-5-7-22-54(42,43)44)34(37)18-12-26-10-9-11-27(36(26)39)13-19-35-38(3,4)31-25-29(57(51,52)53)15-17-33(31)41(35)21-6-8-23-55(45,46)47;;;/h12-19,24-25H,5-11,20-23H2,1-4H3,(H3-,42,43,44,45,46,47,48,49,50,51,52,53);;;/q;3*+1/p-3
InChiKey: InChIKey=RNYJFPBIWHZDBN-UHFFFAOYSA-K

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