74051-29-9
8-HEPTYL-3-HYDROXY-1-ALPHA-H,5-ALPHA-H-TROPANIUM BROMIDE 4-HYDROXY-2-PHENYLBUTANOATE
Name8-HEPTYL-3-HYDROXY-1-ALPHA-H,5-ALPHA-H-TROPANIUM BROMIDE 4-HYDROXY-2-PHENYLBUTANOATE
1Identification
【Name】
8-HEPTYL-3-HYDROXY-1-ALPHA-H,5-ALPHA-H-TROPANIUM BROMIDE 4-HYDROXY-2-PHENYLBUTANOATE
【CAS】
【MDL】
MFCD01677517
【English Synonyms】
【Formula】
C25 H40 N O3 . Br
【MolWeight】
482.499
【Inchi】
InChI=1S/C25H40NO3.BrH/c1-3-4-5-6-10-16-26(2)21-13-14-22(26)19-23(18-21)29-25(28)24(15-17-27)20-11-8-7-9-12-20;/h7-9,11-12,21-24,27H,3-6,10,13-19H2,1-2H3;1H/q+1;/p-1/t21-,22+,23?,24?,26?;
【InChIKey】
InChIKey=XIQNZJHDYPNSTM-JWBRBFJISA-M
【SMILES】
CCCCCCC[N+]1([C@@H]2CC[C@H]1CC(C2)OC(=O)C(CCO)c3ccccc3)C.[Br-]
【MOL File】
8-HEPTYL-3-HYDROXY-1….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:1
H bond acceptor:4
XLogP3:3.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
8-HEPTYL-3-HYDROXY-1-ALPHA-H,5-ALPHA-H-TROPANIUM BROMIDE 4-HYDROXY-2-PHENYLBUTANOATE.cml