102432-93-9
8-(P-ETHYLBENZYL)TROPINIUM BROMIDE ALPHA-PHENYLCYCLOHEXANEACETATE
Name8-(P-ETHYLBENZYL)TROPINIUM BROMIDE ALPHA-PHENYLCYCLOHEXANEACETATE
1Identification
【Name】
8-(P-ETHYLBENZYL)TROPINIUM BROMIDE ALPHA-PHENYLCYCLOHEXANEACETATE
【CAS】
【MDL】
MFCD01677506
【English Synonyms】
【Formula】
C31 H42 N O2 . Br
【MolWeight】
540.582
【Inchi】
InChI=1S/C31H42NO2.BrH/c1-3-23-14-16-24(17-15-23)22-32(2)27-18-19-28(32)21-29(20-27)34-31(33)30(25-10-6-4-7-11-25)26-12-8-5-9-13-26;/h4,6-7,10-11,14-17,26-30H,3,5,8-9,12-13,18-22H2,1-2H3;1H/q+1;/p-1/t27-,28+,29?,30?,32?;
【InChIKey】
InChIKey=LAQLYNBMDXNTHI-DBKQBGFHSA-M
【SMILES】
CCc1ccc(cc1)C[N+]2([C@H]3CC[C@@H]2CC(C3)OC(=O)C(c4ccccc4)C5CCCCC5)C.[Br-]
【MOL File】
8-(P-ETHYLBENZYL)TRO….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:0
H bond acceptor:3
XLogP3:6.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
8-(P-ETHYLBENZYL)TROPINIUM BROMIDE ALPHA-PHENYLCYCLOHEXANEACETATE.cml