Synonyms
Cinchodinine hydrochloride
IUPAC Name
(R)-[(4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;dihydrochloride;
Molecular Weight
367.3
Molecular Formula
C19H24Cl2N2O;
Canonical SMILES
C=CC1CN2CCC1CC2C(C3=CC=NC4=CC=CC=C34)O.Cl.Cl;
InChI
InChI=1S/C19H22N2O.2ClH/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17;/h2-7,9,13-14,18-19,22H,1,8,10-12H2;2*1H/t13-,14-,18-,19+;/m0./s1
InChI Key
ZDBQDNUZNQOCTH-WESSAKMQSA-N
Melting Point
179 °C
Purity
98%+
Complexity
412
Covalently-Bonded Unit Count
3
Defined Atom Stereocenter Count
4
EC Number
246-139-2
Exact Mass
366.1265688
H-Bond Acceptor
3
H-Bond Donor
3
Heavy Atom Count
24
Isomeric SMILES
C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](C3=CC=NC4=CC=CC=C34)O.Cl.Cl
Monoisotopic Mass
366.1265688
Physical State
Solid
Rotatable Bond Count
3
Topological Polar Surface Area
36.4 Ų
Undefined Atom Stereocenter Count
1
