102433-00-1
8-(P-PENTYLBENZYL)TROPINIUM BROMIDE ALPHA-PHENYLCYCLOHEXANEACETATE
Name8-(P-PENTYLBENZYL)TROPINIUM BROMIDE ALPHA-PHENYLCYCLOHEXANEACETATE
1Identification
【Name】
8-(P-PENTYLBENZYL)TROPINIUM BROMIDE ALPHA-PHENYLCYCLOHEXANEACETATE
【CAS】
【MDL】
MFCD01677491
【English Synonyms】
【Formula】
C34 H48 N O2 . Br
【MolWeight】
582.662
【Inchi】
InChI=1S/C34H48NO2.BrH/c1-3-4-7-12-26-17-19-27(20-18-26)25-35(2)30-21-22-31(35)24-32(23-30)37-34(36)33(28-13-8-5-9-14-28)29-15-10-6-11-16-29;/h5,8-9,13-14,17-20,29-33H,3-4,6-7,10-12,15-16,21-25H2,1-2H3;1H/q+1;/p-1/t30-,31+,32?,33?,35?;
【InChIKey】
InChIKey=YXMFVCDZFWGTGD-LTFGNXGPSA-M
【SMILES】
CCCCCc1ccc(cc1)C[N+]2([C@H]3CC[C@@H]2CC(C3)OC(=O)C(c4ccccc4)C5CCCCC5)C.[Br-]
【MOL File】
8-(P-PENTYLBENZYL)TR….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:0
H bond acceptor:3
XLogP3:8.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
8-(P-PENTYLBENZYL)TROPINIUM BROMIDE ALPHA-PHENYLCYCLOHEXANEACETATE.cml