2-(2-bromophenyl)ethyl-[3-[5-(4-carboxyphenyl)-2-cyano-phenoxy]-2-oxidanyl-propyl]-dimethyl-azanium

Systemtic Name: 2-(2-bromophenyl)ethyl-[3-[5-(4-carboxyphenyl)-2-cyano-phenoxy]-2-oxidanyl-propyl]-dimethyl-azanium Openeye Name: 2-(2-bromophenyl)ethyl-[3-[5-(4-carboxyphenyl)-2-cyano-phenoxy]-2-hydroxy-propyl]-dimethyl-ammonium CAS Name: 2-(2-bromophenyl)ethyl-[3-[5-(4-carboxyphenyl)-2-cyanophenoxy]-2-hydroxypropyl]-dimethylammonium IUPAC Name: 2-(2-bromophenyl)ethyl-[3-[5-(4-carboxyphenyl)-2-cyanophenoxy]-2-hydroxypropyl]-dimethylazanium Traditional Name: 2-(2-bromophenyl)ethyl-[3-[5-(4-carboxyphenyl)-2-cyano-phenoxy]-2-hydroxy-propyl]-dimethyl-ammonium Formula: C27H28BrN2O4+ MolecularWeight: 524.42622

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Descriptors Computed from Structure

Canonical SMILES:

C[N+](C)(CCC1=CC=CC=C1Br)CC(COC2=C(C=CC(=C2)C3=CC=C(C=C3)C(=O)O)C#N)O

Isomeric SMILES

C[N+](C)(CCC1=CC=CC=C1Br)CC(COC2=C(C=CC(=C2)C3=CC=C(C=C3)C(=O)O)C#N)O

InChI

InChI=1S/C27H27BrN2O4/c1-30(2,14-13-20-5-3-4-6-25(20)28)17-24(31)18-34-26-15-22(11-12-23(26)16-29)19-7-9-21(10-8-19)27(32)33/h3-12,15,24,31H,13-14,17-18H2,1-2H3/p+1