sevitropium (Q27255765)

(1R,2R,4S,5R,7S)-7-(6,11-Dihydrodibenzo[b,e]thiepin-11-yloxy)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.0~2,4~]nonane (English)

14 October 2016

chemical formula

C₂₃H₂₆NO₂S⁺

1 reference

based on heuristic

inferred from SMILES

canonical SMILES

C[N+]1(C2CC(CC1C3C2O3)OC4C5=CC=CC=C5CSC6=C4C=CC=C6)C

1 reference

sevitropium (English)

14 October 2016

isomeric SMILES

C[N+]1([C@@H]2C[C@H](C[C@@H]1[C@H]3[C@@H]2O3)OC4C5=CC=CC=C5CSC6=C4C=CC=C6)C

1 reference

sevitropium (English)

InChI=1S/C23H26NO2S/c1-24(2)18-11-15(12-19(24)23-22(18)26-23)25-21-16-8-4-3-7-14(16)13-27-20-10-6-5-9-17(20)21/h3-10,15,18-19,21-23H,11-13H2,1-2H3/q+1/t15-,18-,19-,21?,22-,23+/m1/s1

14 October 2016

Identifiers

InChI

1 reference

sevitropium (English)

VMIKXEZBKRRAJD-YXMDFTINSA-N

14 October 2016

InChIKey

1 reference

sevitropium (English)

14 October 2016

1 reference

sevitropium (English)

14 October 2016

1 reference

(1R,2R,4S,5R,7S)-7-(6,11-Dihydrodibenzo[b,e]thiepin-11-yloxy)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.0~2,4~]nonane (English)

14 October 2016

1 reference

sevitropium (English)