Synonyms
RTR-028411; Bode catalyst 2; 903571-02-8; AKOS015855107; CTK8B2655;
IUPAC Name
(1S,9R)-4-(2,4,6-trimethylphenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene;chloride;hydrate;
Molecular Weight
385.892g/mol
Molecular Formula
C21H24ClN3O2;
Canonical SMILES
CC1=CC(=C(C(=C1)C)N2C=[N+]3C4C(CC5=CC=CC=C45)OCC3=N2)C.O.[Cl-];
InChI
InChI=1S/C21H22N3O.ClH.H₂O/c1-13-8-14(2)20(15(3)9-13)24-12-23-19(22-24)11-25-18-10-16-6-4-5-7-17(16)21(18)23;;/h4-9,12,18,21H,10-11H2,1-3H3;1H;1H2/q+1;;/p-1/t18-,21+;;/m1../s1;
InChI Key
DFFDIRURHBNRTR-UITHODHBSA-M;
Complexity
488
Covalently-Bonded Unit Count
3
Defined Atom Stereocenter Count
2
Exact Mass
385.156g/mol
H-Bond Acceptor
4
H-Bond Donor
1
Heavy Atom Count
27
Monoisotopic Mass
385.156g/mol
Rotatable Bond Count
1
Topological Polar Surface Area
31.9A^2
