N-octylatropinium (Q27292437)

(3-endo)-3-[(3-Hydroxy-2-phenylpropanoyl)oxy]-8-methyl-8-octyl-8-azoniabicyclo[3.2.1]octane (English)

14 October 2016

chemical formula

C₂₅H₄₀NO₃⁺

1 reference

based on heuristic

inferred from SMILES

canonical SMILES

CCCCCCCC[N+]1(C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3)C

1 reference

N-octylatropinium (English)

14 October 2016

isomeric SMILES

CCCCCCCC[N+]1([C@@H]2CC[C@H]1C[C@H](C2)OC(=O)C(CO)C3=CC=CC=C3)C

1 reference

N-octylatropinium (English)

InChI=1S/C25H40NO3/c1-3-4-5-6-7-11-16-26(2)21-14-15-22(26)18-23(17-21)29-25(28)24(19-27)20-12-9-8-10-13-20/h8-10,12-13,21-24,27H,3-7,11,14-19H2,1-2H3/q+1/t21-,22+,23+,24?,26?

14 October 2016

Identifiers

InChI

1 reference

N-octylatropinium (English)

XQIDVDQPJDMFHO-BWKOSVORSA-N

14 October 2016

InChIKey

1 reference

N-octylatropinium (English)

14 October 2016

1 reference

N-octylatropinium (English)

14 October 2016

1 reference

(3-endo)-3-[(3-Hydroxy-2-phenylpropanoyl)oxy]-8-methyl-8-octyl-8-azoniabicyclo[3.2.1]octane (English)

14 October 2016

2 references

N-octylatropinium (English)