Synonyms
MFCD28144541;(5aS,6R,9S,9aR)-5a,6,7,8,9,9a-Hexahydro-6,11,11-trimethyl-2-(2,4,6-trimethylphenyl)-6,9-methano-4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazinium tetrafluoroborate;1037287-79-8;
IUPAC Name
(1S,2R,10S,11R)-11,14,14-trimethyl-5-(2,4,6-trimethylphenyl)-9-oxa-5,6-diaza-3-azoniatetracyclo[9.2.1.02,10.03,7]tetradeca-3,6-diene;tetrafluoroborate;
Molecular Weight
439.306g/mol
Molecular Formula
C22H30BF4N3O;
Canonical SMILES
[B-](F)(F)(F)F.CC1=CC(=C(C(=C1)C)N2C=[N+]3C4C5CCC(C4OCC3=N2)(C5(C)C)C)C;
InChI
InChI=1S/C22H30N3O.BF4/c1-13-9-14(2)18(15(3)10-13)25-12-24-17(23-25)11-26-20-19(24)16-7-8-22(20,6)21(16,4)5;2-1(3,4)5/h9-10,12,16,19-20H,7-8,11H2,1-6H3;/q+1;-1/t16-,19-,20-,22+;/m1./s1;
InChI Key
IRHYLAAAFXJVMC-CMOVJTRRSA-N;
Complexity
587
Covalently-Bonded Unit Count
2
Defined Atom Stereocenter Count
4
Exact Mass
439.242g/mol
H-Bond Acceptor
7
Heavy Atom Count
31
Monoisotopic Mass
439.242g/mol
Rotatable Bond Count
1
Topological Polar Surface Area
30.9A^2
