S-(N-acridin-9-yl-N'-tert-butyl-carbamimidoyl) 2-bromanylethanethioate hydrobromide

Systemtic Name: S-(N-acridin-9-yl-N'-tert-butyl-carbamimidoyl) 2-bromanylethanethioate hydrobromide Openeye Name: S-(N-acridin-9-yl-N'-tert-butyl-carbamimidoyl) 2-bromoethanethioate hydrobromide CAS Name: 2-bromoethanethioic acid S-[(9-acridinylamino)-tert-butyliminomethyl] ester hydrobromide IUPAC Name: S-(N-acridin-9-yl-N'-tert-butylcarbamimidoyl) 2-bromoethanethioate hydrobromide Traditional Name: 2-bromoethanethioic acid S-(N-acridin-9-yl-N'-tert-butyl-amidino) ester hydrobromide Formula: C20H21Br2N3OS MolecularWeight: 511.27324

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)N=C(NC1=C2C=CC=CC2=NC3=CC=CC=C31)SC(=O)CBr.Br

Isomeric SMILES

CC(C)(C)N=C(NC1=C2C=CC=CC2=NC3=CC=CC=C31)SC(=O)CBr.Br

InChI

InChI=1S/C20H20BrN3OS.BrH/c1-20(2,3)24-19(26-17(25)12-21)23-18-13-8-4-6-10-15(13)22-16-11-7-5-9-14(16)18;/h4-11H,12H2,1-3H3,(H,22,23,24);1H