Synonyms
D3984; T6750; 919102-70-8; Bode Catalyst 1; MFCD09787521; (-)-(5aS,10bR)-5a,10b-Dihydro-2-mesityl-4H,6H-indeno[2,1-b][1,2,4]triazolo[4,3-d][1,4]oxazinium Chloride; (-)-(5aS,10bR)-5a,10b-Dihydro-2-(2,4,6-trimethylphenyl)-4H,6H-indeno[2,1-b][1,2,4]triazolo[4,3-d][1,4]oxazinium Chloride; [5a-S,10b-R]-2-(2,4,6-Trimethyl-phenyl)-2,5a,6,10b-tetrahydro-4H-5-oxa-2,3-diaza-10c-azonia-cyclopenta[c]fluorenechloride;
IUPAC Name
(1R,9S)-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;
Molecular Weight
367.877g/mol
Molecular Formula
C21H22ClN3O;
Canonical SMILES
CC1=CC(=C(C(=C1)C)N2C=[N+]3C4C(CC5=CC=CC=C45)OCC3=N2)C.[Cl-];
InChI
InChI=1S/C21H22N3O.ClH/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/q+1;/p-1/t18-,21+;/m0./s1;
InChI Key
GUECWMLEUCWYOS-OZYANKIXSA-M;
Complexity
488
Covalently-Bonded Unit Count
2
Defined Atom Stereocenter Count
2
Exact Mass
367.145g/mol
H-Bond Acceptor
3
Heavy Atom Count
26
Monoisotopic Mass
367.145g/mol
Rotatable Bond Count
1
Topological Polar Surface Area
30.9A^2
