53213-89-1
3,3'-DIOCTYLTHIACARBOCYANINE IODIDE
Name3,3'-DIOCTYLTHIACARBOCYANINE IODIDE
1Identification
【Name】
3,3'-DIOCTYLTHIACARBOCYANINE IODIDE
【CAS】
【MDL】
MFCD01863023
【English Synonyms】
【Formula】
C33 H45 N2 S2 . I
【MolWeight】
660.765
【Inchi】
InChI=1S/C33H45N2S2.HI/c1-3-5-7-9-11-17-26-34-28-20-13-15-22-30(28)36-32(34)24-19-25-33-35(27-18-12-10-8-6-4-2)29-21-14-16-23-31(29)37-33;/h13-16,19-25H,3-12,17-18,26-27H2,1-2H3;1H/q+1;/p-1
【InChIKey】
InChIKey=MYIUORMVYDSCRZ-UHFFFAOYSA-M
【SMILES】
CCCCCCCC[n+]1c2ccccc2sc1/C=C/C=C\3/N(c4ccccc4S3)CCCCCCCC.[I-]
【MOL File】
3,3'-DIOCTYLTHIACARB….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:0
H bond acceptor:2
XLogP3:9.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
3,3'-DIOCTYLTHIACARBOCYANINE IODIDE.cml