84626-20-0
3-ETHYL-2-[(E)-2-(3-((E)-2-[3-ETHYL-5-METHOXY-1,3-BENZOTHIAZOL-2(3H)-YLIDENE]ETHYLIDENE)-2-METHYL-1-CYCLOHEXEN-1-YL)ETHENYL]-5-METHOXY-1,3-BENZOTHIAZOL-3-IUM IODIDE
Name3-ETHYL-2-[(E)-2-(3-((E)-2-[3-ETHYL-5-METHOXY-1,3-BENZOTHIAZOL-2(3H)-YLIDENE]ETHYLIDENE)-2-METHYL-1-CYCLOHEXEN-1-YL)ETHENYL]-5-METHOXY-1,3-BENZOTHIAZOL-3-IUM IODIDE
FormulaC31 H35 N2 O2 S2 . I
1Identification
【Name】
3-ETHYL-2-[(E)-2-(3-((E)-2-[3-ETHYL-5-METHOXY-1,3-BENZOTHIAZOL-2(3H)-YLIDENE]ETHYLIDENE)-2-METHYL-1-CYCLOHEXEN-1-YL)ETHENYL]-5-METHOXY-1,3-BENZOTHIAZOL-3-IUM IODIDE
【CAS】
【MDL】
MFCD06409790
【English Synonyms】
【Formula】
C31 H35 N2 O2 S2 . I
【MolWeight】
658.661
【Inchi】
InChI=1S/C31H35N2O2S2.HI/c1-6-32-26-19-24(34-4)13-15-28(26)36-30(32)17-11-22-9-8-10-23(21(22)3)12-18-31-33(7-2)27-20-25(35-5)14-16-29(27)37-31;/h11-20H,6-10H2,1-5H3;1H/q+1;/p-1
【InChIKey】
InChIKey=HHDPXGKRZYMGLC-UHFFFAOYSA-M
【SMILES】
CC[n+]1c2cc(ccc2sc1/C=C/C3=C(/C(=C/C=C/4\N(c5cc(ccc5S4)OC)CC)/CCC3)C)OC.[I-]
【MOL File】
3-ETHYL-2-[(E)-2-(3-….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:0
H bond acceptor:4
XLogP3:7.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
3-ETHYL-2-[(E)-2-(3-((E)-2-[3-ETHYL-5-METHOXY-1,3-BENZOTHIAZOL-2(3H)-YLIDENE]ETHYLIDENE)-2-METHYL-1-CYCLOHEXEN-1-YL)ETHENYL]-5-METHOXY-1,3-BENZOTHIAZOL-3-IUM IODIDE.cml