53213-98-2
2-[(1E,3E)-5-(3,3-DIMETHYL-1-PROPYL-1,3-DIHYDRO-2H-INDOL-2-YLIDENE)-1,3-PENTADIENYL]-3,3-DIMETHYL-1-PROPYL-3H-INDOLIUM IODIDE
Name2-[(1E,3E)-5-(3,3-DIMETHYL-1-PROPYL-1,3-DIHYDRO-2H-INDOL-2-YLIDENE)-1,3-PENTADIENYL]-3,3-DIMETHYL-1-PROPYL-3H-INDOLIUM IODIDE
1Identification
【Name】
2-[(1E,3E)-5-(3,3-DIMETHYL-1-PROPYL-1,3-DIHYDRO-2H-INDOL-2-YLIDENE)-1,3-PENTADIENYL]-3,3-DIMETHYL-1-PROPYL-3H-INDOLIUM IODIDE
【CAS】
【MDL】
MFCD03093211
【English Synonyms】
【Formula】
C31 H39 N2 . I
【MolWeight】
566.563
【Inchi】
InChI=1S/C31H39N2.HI/c1-7-22-32-26-18-14-12-16-24(26)30(3,4)28(32)20-10-9-11-21-29-31(5,6)25-17-13-15-19-27(25)33(29)23-8-2;/h9-21H,7-8,22-23H2,1-6H3;1H/q+1;/p-1
【InChIKey】
InChIKey=WBVUIFCYMYKOMJ-UHFFFAOYSA-M
【SMILES】
CCCN\1c2ccccc2C(/C1=C\C=C\C=C\C3=[N+](c4ccccc4C3(C)C)CCC)(C)C.[I-]
【MOL File】
2-[(1E,3E)-5-(3,3-DI….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:0
H bond acceptor:2
XLogP3:7.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
2-[(1E,3E)-5-(3,3-DIMETHYL-1-PROPYL-1,3-DIHYDRO-2H-INDOL-2-YLIDENE)-1,3-PENTADIENYL]-3,3-DIMETHYL-1-PROPYL-3H-INDOLIUM IODIDE.cml