(Q27087870)

N-chloromethylbrucine (English)

3 October 2016

chemical formula

C₂₄H₂₈ClN₂O₄⁺

1 reference

based on heuristic

inferred from SMILES

canonical SMILES

COC1=C(C=C2C(=C1)C34CC[N+]5(C3CC6C7C4N2C(=O)CC7OCC=C6C5)CCl)OC

1 reference

N-chloromethylbrucine (English)

3 October 2016

isomeric SMILES

COC1=C(C=C2C(=C1)[C@]34CC[N+]5([C@H]3C[C@@H]6[C@@H]7[C@@H]4N2C(=O)C[C@@H]7OCC=C6C5)CCl)OC

1 reference

N-chloromethylbrucine (English)

InChI=1S/C24H28ClN2O4/c1-29-17-8-15-16(9-18(17)30-2)26-21(28)10-19-22-14-7-20-24(15,23(22)26)4-5-27(20,12-25)11-13(14)3-6-31-19/h3,8-9,14,19-20,22-23H,4-7,10-12H2,1-2H3/q+1/t14-,19-,20-,22-,23-,24+,27?/m0/s1

3 October 2016

Identifiers

InChI

1 reference

N-chloromethylbrucine (English)

GCEPQLWZBVGLQN-CQIPDZJVSA-N

3 October 2016

InChIKey

1 reference

N-chloromethylbrucine (English)

3 October 2016

1 reference

(14beta)-19-(Chloromethyl)-2,3-dimethoxy-10-oxostrychnidin-19-ium (English)

3 October 2016

1 reference

N-chloromethylbrucine (English)

3 October 2016

1 reference

Guide to Pharmacology Ligand ID

CHEMBL139677 (English)

3 October 2016

1 reference

344

1 reference

stated in

IUPHAR/BPS Guide to PHARMACOLOGY

Guide to Pharmacology Ligand ID

344

N-chloromethyl-brucine (English)