Catalog Number
ACM206986881
Product Name
Cinchonine monohydrochloride hydrate
Category
Heterocyclic Organic Compound
Synonyms
cinchonine, (9S)-Cinchonan-9-ol, D-Cinchonine, 118-10-5, (-)-Cinchonidine, (8R,9S)-Cinchonine, NSC6176, NSC 6176, CAS-118-10-5, Cinchonan-9(S)-ol monohydrochloride, AC1MC4SN, DSSTox_CID_25082, DSSTox_RID_80657, DSSTox_GSID_45082, CHEMBL2357353, SCHEMBL12268411, HMS1569J14, Tox21_110009, AKOS015960471, NCGC00013067-01
IUPAC Name
(S)-[(2R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol
Molecular Formula
C19H22N2O226;HCl226;xH2O
Canonical SMILES
C=CC1CN2CCC1CC2C(C3=CC=NC4=CC=CC=C34)O
InChI
InChI=1S/C19H22N2O.ClH.H₂O/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;1H;1H2/t13-,14-,18+,19-;/m0./s1
InChI Key
BJPKGJFSLFTZSO-OPMVAYRNSA-N
Covalently-Bonded Unit Count
3
Defined Atom Stereocenter Count
4
Hydrogen Bond Acceptor Count
4
Hydrogen Bond Donor Count
3
Isomeric SMILES
C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](C3=CC=NC4=CC=CC=C34)O.O.Cl
Monoisotopic Mass
348.1604557
Topological Polar Surface Area
37.4 Ų
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