tipetropium bromide (Q27261958)

(1S,3R,5S,8R)-3-[(11S)-6,11-Dihydrodibenzo[b,e]thiepin-11-yloxy]-8-methyl-8-propyl-8-azoniabicyclo[3.2.1]octane bromide (English)

18 November 2016

chemical formula

C₂₅H₃₂BrNOS

1 reference

based on heuristic

inferred from SMILES

canonical SMILES

CCC[N+]1(C2CC(CC1CC2)OC3C4=C(C=CC=C4)SCC5=C3C=CC=C5)C.[Br-]

1 reference

tipetropium bromide (English)

18 November 2016

isomeric SMILES

CCC[N@+]1([C@@H]2C[C@H](C[C@@H]1CC2)O[C@@H]3C4=C(C=CC=C4)SCC5=C3C=CC=C5)C.[Br-]

1 reference

tipetropium bromide (English)

InChI=1S/C25H32NOS.BrH/c1-3-14-26(2)19-12-13-20(26)16-21(15-19)27-25-22-9-5-4-8-18(22)17-28-24-11-7-6-10-23(24)25;/h4-11,19-21,25H,3,12-17H2,1-2H3;1H/q+1;/p-1/t19-,20-,21-,25-,26+;/m0./s1

18 November 2016

Identifiers

InChI

1 reference

tipetropium bromide (English)

FMUHIHWMPMORRQ-RXFBMFBMSA-M

18 November 2016

InChIKey

1 reference

tipetropium bromide (English)

18 November 2016

1 reference

tipetropium bromide (English)

18 November 2016

1 reference

(1S,3R,5S,8R)-3-[(11S)-6,11-Dihydrodibenzo[b,e]thiepin-11-yloxy]-8-methyl-8-propyl-8-azoniabicyclo[3.2.1]octane bromide (English)

DSSTOX compound identifier

18 November 2016

DSSTox substance ID

DTXSID70969478

0 references

0 references

2 references

tipetropium bromide (English)