CAS 63450-66-8

1H-Benz[e]indolium, 2-[6-(acetylphenylamino)-1,3,5-hexatrien-1-yl]-1,1-dimethyl-3-(4-sulfobutyl)-, inner salt

Description:

1H-Benz[e]indolium, 2-[6-(acetylphenylamino)-1,3,5-hexatrien-1-yl]-1,1-dimethyl-3-(4-sulfobutyl)-, inner salt, with CAS number 63450-66-8, is a synthetic organic compound characterized by its complex structure, which includes a benz[e]indole core and various functional groups. This compound typically exhibits properties such as solubility in polar solvents due to the presence of the sulfonate group, which enhances its ionic character. It may display fluorescence, making it useful in applications such as dyeing or as a fluorescent probe in biochemical assays. The presence of the acetylphenylamino and hexatriene moieties suggests potential applications in organic electronics or photonics, as these structures can facilitate charge transfer and light absorption. Additionally, the compound's inner salt form indicates that it may exist as a zwitterion, contributing to its stability and solubility in aqueous environments. Overall, this compound's unique structural features and functional groups make it a subject of interest in various fields, including materials science and medicinal chemistry.

Formula: C₃₂H₃₄N₂O₄S

InChI: InChI=1S/C32H34N2O4S/c1-25(35)33(27-16-7-6-8-17-27)22-12-5-4-9-19-30-32(2,3)31-28-18-11-10-15-26(28)20-21-29(31)34(30)23-13-14-24-39(36,37)38/h4-12,15-22H,13-14,23-24H2,1-3H3

InChI key: InChIKey=BIRXJKJWUZPHPJ-UHFFFAOYSA-N

SMILES: CC1(C)C2=C([N+](CCCCS(=O)(=O)[O-])=C1C=CC=CC=CN(C(C)=O)C3=CC=CC=C3)C=CC=4C2=CC=CC4

Synonyms:

• 1,1-Dimethyl-2-[6-(N-phenylacetamido)-1,3,5-hexatrienyl]-3-(4-sulfobutyl)-1H-benz[e]indolium hydroxide, inner salt
• 1H-Benz(e)indolium, 2-(6-(acetylphenylamino)-1,3,5-hexatrien-1-yl)-1,1-dimethyl-3-(4-sulfobutyl)-, inner salt
• 1H-Benz(e)indolium, 2-(6-(acetylphenylamino)-1,3,5-hexatrienyl)-1,1-dimethyl-3-(4-sulfobutyl)-, inner salt
• 1H-Benz[e]indolium, 2-[6-(acetylphenylamino)-1,3,5-hexatrienyl]-1,1-dimethyl-3-(4-sulfobutyl)-, hydroxide, inner salt
• 4-(2-{(6E)-6-[acetyl(phenyl)iminio]hexa-2,4-dien-1-ylidene}-1,1-dimethyl-1,2-dihydro-3H-benzo[e]indol-3-yl)butane-1-sulfonate
• 2-(6-(Acetylphenylamino)hexa-1,3,5-trienyl)-1,1-dimethyl-3-(4-sulphonatobutyl)-1H-benz(i)indolium

2-[6-(Acetylphenylamino)-1,3,5-hexatrienyl]-1,1-dimethyl-3-sulfobutyl-1H-benz[e]indolium Inner Salt

CAS: 63450-66-8

Applications 2-[6-(Acetylphenylamino)-1,3,5-hexatrienyl]-1,1-dimethyl-3-sulfobutyl-1H=-benz[e]indolium Inner Salt is a reactant used in the preparation of indocyanine green as an infrared probe.
References Suganami, A. et al.: Bioorg. Med. Chem. Lett., 22, 7481 (2012); Doi, T. et al.: Synlett., 23, 306 (2012);

Formula: C₃₂H₃₄N₂O₄S

Color and Shape: Neat

Molecular weight: 542.69

Ref: TR-A187940

Indocyanine Green Impurity 4

CAS: 63450-66-8

Formula: C₃₂H₃₄N₂O₄S

Molecular weight: 542.69

Ref: ST-EA-CP-I61007