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

Systemtic Name: 2-(3-bromophenyl)ethyl-[3-[5-(4-carboxyphenyl)-2-cyano-phenoxy]-2-oxidanyl-propyl]-dimethyl-azanium Openeye Name: 2-(3-bromophenyl)ethyl-[3-[5-(4-carboxyphenyl)-2-cyano-phenoxy]-2-hydroxy-propyl]-dimethyl-ammonium CAS Name: 2-(3-bromophenyl)ethyl-[3-[5-(4-carboxyphenyl)-2-cyanophenoxy]-2-hydroxypropyl]-dimethylammonium IUPAC Name: 2-(3-bromophenyl)ethyl-[3-[5-(4-carboxyphenyl)-2-cyanophenoxy]-2-hydroxypropyl]-dimethylazanium Traditional Name: 2-(3-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=C1)Br)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=C1)Br)CC(COC2=C(C=CC(=C2)C3=CC=C(C=C3)C(=O)O)C#N)O

InChI

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