155795-24-7
10-ACETOXY-1,1'-BIS(4-SULFOBUTYL)-4,5:4',5'-DIBENZO-3,3,3',3'-TETRAMETHYLINDATRICARBO-CYANINE BETAINE SODIUM SALT
Name10-ACETOXY-1,1'-BIS(4-SULFOBUTYL)-4,5:4',5'-DIBENZO-3,3,3',3'-TETRAMETHYLINDATRICARBO-CYANINE BETAINE SODIUM SALT
FormulaC45 H57 N2 O8 S2 . Na
1Identification
【Name】
10-ACETOXY-1,1'-BIS(4-SULFOBUTYL)-4,5:4',5'-DIBENZO-3,3,3',3'-TETRAMETHYLINDATRICARBO-CYANINE BETAINE SODIUM SALT
【CAS】
【MDL】
MFCD02684066
【English Synonyms】
【Formula】
C45 H57 N2 O8 S2 . Na
【MolWeight】
841.073
【Inchi】
InChI=1S/C45H58N2O8S2.Na/c1-32(48)55-35(24-27-41-45(4,5)43-37-20-10-7-17-34(37)23-26-39(43)47(41)29-13-15-31-57(52,53)54)18-8-11-21-40-44(2,3)42-36-19-9-6-16-33(36)22-25-38(42)46(40)28-12-14-30-56(49,50)51;/h6-11,16-21,24,27,38-39,42-43H,12-15,22-23,25-26,28-31H2,1-5H3,(H-,49,50,51,52,53,54);/q;+1/p-1
【InChIKey】
InChIKey=GCWJUZCKZHIDRC-UHFFFAOYSA-M
【SMILES】
CC(=O)O/C(=C\C=C\C=C\1/C(C2c3ccccc3CCC2N1CCCCS(=O)(=O)[O-])(C)C)/C=C/C4=[N+](C5CCc6ccccc6C5C4(C)C)CCCCS(=O)(=O)[O-].[Na+]
【MOL File】
10-ACETOXY-1,1'-BIS(….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:0
H bond acceptor:10
XLogP3:6.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
10-ACETOXY-1,1'-BIS(4-SULFOBUTYL)-4,5:4',5'-DIBENZO-3,3,3',3'-TETRAMETHYLINDATRICARBO-CYANINE BETAINE SODIUM SALT.cml