rotraxate hydrochloride (Q27255271)

3-(4-{[trans-4-(Aminomethyl)cyclohexyl]carbonyl}phenyl)propanoic acid hydrochloride (1:1) (English)

14 October 2016

chemical formula

C₁₇H₂₄ClNO₃

1 reference

based on heuristic

inferred from SMILES

canonical SMILES

C1=C(C=CC(=C1)C(=O)C2CCC(CC2)CN)CCC(=O)O.Cl

1 reference

rotraxate hydrochloride (English)

14 October 2016

isomeric SMILES

C1=C(C=CC(=C1)C(=O)[C@H]2CC[C@@H](CC2)CN)CCC(=O)O.Cl

1 reference

rotraxate hydrochloride (English)

InChI=1S/C17H23NO3.ClH/c18-11-13-3-8-15(9-4-13)17(21)14-6-1-12(2-7-14)5-10-16(19)20;/h1-2,6-7,13,15H,3-5,8-11,18H2,(H,19,20);1H/t13-,15-;

14 October 2016

Identifiers

InChI

1 reference

rotraxate hydrochloride (English)

SQPDKJPOCJNLSJ-IOJSEOPQSA-N

14 October 2016

InChIKey

1 reference

rotraxate hydrochloride (English)

14 October 2016

2 references

rotraxate hydrochloride (English)

SQPDKJPOCJNLSJ-IOJSEOPQSA-N

14 October 2016

InChIKey

8 April 2021

https://commonchemistry.cas.org/detail?cas_rn=82085-94-7

1 reference

3-(4-{[trans-4-(Aminomethyl)cyclohexyl]carbonyl}phenyl)propanoic acid hydrochloride (1:1) (English)

DSSTOX compound identifier

14 October 2016

DSSTox substance ID

DTXSID101002470

0 references

0 references

1 reference

rotraxate hydrochloride (English)