52749-17-4
3-CARBOXYMETHYL-3',9-DIETHYL-5,5'-DIMETHYLTHIACARBOCYANINE BETAINE
Name3-CARBOXYMETHYL-3',9-DIETHYL-5,5'-DIMETHYLTHIACARBOCYANINE BETAINE
1Identification
【Name】
3-CARBOXYMETHYL-3',9-DIETHYL-5,5'-DIMETHYLTHIACARBOCYANINE BETAINE
【CAS】
【MDL】
MFCD00191900
【English Synonyms】
【Formula】
C25 H26 N2 O2 S2
【MolWeight】
450.624
【Inchi】
InChI=1S/C25H26N2O2S2/c1-5-18(13-23-26(6-2)19-11-16(3)7-9-21(19)30-23)14-24-27(15-25(28)29)20-12-17(4)8-10-22(20)31-24/h7-14H,5-6,15H2,1-4H3
【InChIKey】
InChIKey=FRMNAFRWMAEMRV-UHFFFAOYSA-N
【SMILES】
CC/C(=C\c1[n+](c2cc(ccc2s1)C)CC)/C=C\3/N(c4cc(ccc4S3)C)CC(=O)[O-]
【MOL File】
3-CARBOXYMETHYL-3',9….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:0
H bond acceptor:4
XLogP3:4.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
3-CARBOXYMETHYL-3',9-DIETHYL-5,5'-DIMETHYLTHIACARBOCYANINE BETAINE.cml