215370-93-7
4,5-BENZO-1,1'-DIBUTYL-3,3,3',3',5'-PENTAMETHYLINDACARBOCYANINE PERCHLORATE
Name4,5-BENZO-1,1'-DIBUTYL-3,3,3',3',5'-PENTAMETHYLINDACARBOCYANINE PERCHLORATE
FormulaC36 H45 N2 . Cl O4
1Identification
【Name】
4,5-BENZO-1,1'-DIBUTYL-3,3,3',3',5'-PENTAMETHYLINDACARBOCYANINE PERCHLORATE
【CAS】
【MDL】
MFCD07368578
【English Synonyms】
【Formula】
C36 H45 N2 . Cl O4
【MolWeight】
605.214
【Inchi】
InChI=1S/C36H45N2.ClHO4/c1-8-10-23-37-30-21-19-26(3)25-29(30)35(4,5)32(37)17-14-18-33-36(6,7)34-28-16-13-12-15-27(28)20-22-31(34)38(33)24-11-9-2;2-1(3,4)5/h12-22,25H,8-11,23-24H2,1-7H3;(H,2,3,4,5)/q+1;/p-1
【InChIKey】
InChIKey=VPUZRDXXKUQKNE-UHFFFAOYSA-M
【SMILES】
CCCCN\1c2ccc(cc2C(/C1=C\C=C\C3=[N+](c4ccc5ccccc5c4C3(C)C)CCCC)(C)C)C.[O-]Cl(=O)(=O)=O
【MOL File】
4,5-BENZO-1,1'-DIBUT….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:0
H bond acceptor:2
XLogP3:13.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
4,5-BENZO-1,1'-DIBUTYL-3,3,3',3',5'-PENTAMETHYLINDACARBOCYANINE PERCHLORATE.cml