CAS 115970-63-3

3H-INDOLIUM, 2-[2-[2-CHLORO-3-[[1,3-DIHYDRO-3,3-DIMETHYL-1-(3-SULFOPROPYL)-2H-INDOL-2-YLIDENE]ETHYLIDENE]-1-CYCLOHEXEN-1-YL]ETHENYL]-3,3-DIMETHYL-1-(3-SULFOPROPYL)-, INNER SALT, SODIUM SALT

Description:

3H-Indolium, 2-[2-[2-chloro-3-[[1,3-dihydro-3,3-dimethyl-1-(3-sulfopropyl)-2H-indol-2-ylidene]ethylidene]-1-cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)-, inner salt, sodium salt (CAS 115970-63-3) is a complex organic compound characterized by its indolium structure, which features a positively charged nitrogen atom within a fused ring system. This compound contains multiple functional groups, including a sulfonic acid derivative, which enhances its solubility in water and contributes to its ionic nature as a sodium salt. The presence of chlorine and various alkyl substituents, such as dimethyl and sulfopropyl groups, suggests potential applications in biological systems or as a dye due to its chromophoric properties. The compound's structural complexity may impart unique optical and electronic characteristics, making it of interest in fields such as materials science and medicinal chemistry. Its stability, reactivity, and interactions with biological molecules would be critical for understanding its potential applications and safety profile.

Formula: C₃₆H₄₂ClN₂NaO₆S₂

InChI: InChI=1/C36H43ClN2O6S2.Na/c1-35(2)28-14-5-7-16-30(28)38(22-10-24-46(40,41)42)32(35)20-18-26-12-9-13-27(34(26)37)19-21-33-36(3,4)29-15-6-8-17-31(29)39(33)23-11-25-47(43,44)45;/h5-8,14-21H,9-13,22-25H2,1-4H3,(H-,40,41,42,43,44,45);/q;+1/p-1/rC36H42ClN2NaO6S2/c1-35(2)28-14-5-7-16-30(28)38(22-10-24-47(41,42)43)32(35)20-18-26-12-9-13-27(34(26)37)19-21-33-36(3,4)29-15-6-8-17-31(29)39(33)23-11-25-48(44,45)46-40/h5-8,14-21H,9-13,22-25H2,1-4H3

SMILES: CC1(C)c2ccccc2[N+](=C1C=CC1=C(C(=CC=C2C(C)(C)c3ccccc3N2CCCS(=O)(=O)[O-])CCC1)Cl)CCCS(=O)(=O)O.[Na]

Synonyms:

• Sodium 3-(2-[2-(2-Chloro-3-(2-[3,3-Dimethyl-1-(3-Sulfonatopropyl)-2,3-Dihydro-1H-2-Indolyliden]Ethylidene)-1-Cyclohexenyl)-1-Ethenyl]-3,3-Dimethyl-3H-1-Indoliumyl)-1-Propanesulfonate
• Sodium 3-(2-[(E)-2-(2-Chloro-3-((E)-2-[3,3-Dimethyl-1-(3-Sulfonatopropyl)-1,3-Dihydro-2H-Indol-2-Ylidene]Ethylidene)-1-Cyclohexen-1-Yl)Ethenyl]-3,3-Dimethyl-3H-Indolium-1-Yl)-1-Propanesulfonate
• Cy 19
• 3-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-2-yl]vinyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-indolin-1-yl]propylsulfonyloxysodium