butropium (Q27268951)

(3-endo)-8-(4-Butoxybenzyl)-3-{[(2S)-3-hydroxy-2-phenylpropanoyl]oxy}-8-methyl-8-azoniabicyclo[3.2.1]octane (English)

14 October 2016

chemical formula

C₂₈H₃₈NO₄⁺

1 reference

based on heuristic

inferred from SMILES

canonical SMILES

CCCCOC1=CC=C(C=C1)C[N+]2(C3CCC2CC(C3)OC(=O)C(CO)C4=CC=CC=C4)C

1 reference

butropium (English)

14 October 2016

CCCCOC1=CC=C(C=C1)C[N+]2([C@@H]3CC[C@H]2C[C@H](C3)OC(=O)[C@H](CO)C4=CC=CC=C4)C

1 reference

butropium (English)

InChI=1S/C28H38NO4/c1-3-4-16-32-25-14-10-21(11-15-25)19-29(2)23-12-13-24(29)18-26(17-23)33-28(31)27(20-30)22-8-6-5-7-9-22/h5-11,14-15,23-24,26-27,30H,3-4,12-13,16-20H2,1-2H3/q+1/t23-,24+,26+,27-,29?/m1/s1

14 October 2016

Identifiers

InChI

1 reference

butropium (English)

14 October 2016

1 reference

butropium (English)

14 October 2016

1 reference

butropium (English)

14 October 2016

1 reference

(3-endo)-8-(4-Butoxybenzyl)-3-{[(2S)-3-hydroxy-2-phenylpropanoyl]oxy}-8-methyl-8-azoniabicyclo[3.2.1]octane (English)

14 October 2016

ChEBI ID

145697

mapping relation type

exact match

2 references

ChEBI release 2021-03-01

International Chemical Identifier

InChI

InChI=1S/C28H38NO4/c1-3-4-16-32-25-14-10-21(11-15-25)19-29(2)23-12-13-24(29)18-26(17-23)33-28(31)27(20-30)22-8-6-5-7-9-22/h5-11,14-15,23-24,26-27,30H,3-4,12-13,16-20H2,1-2H3/q+1/t23-,24+,26+,27-,29?/m1/s1

DSSTox substance ID

DTXSID40860428

1 reference

InChIKey

DrugBank ID

DB15968

1 reference

InChIKey

2 references

butropium (English)

14 October 2016

InChIKey