[3-[2-(4-chloranylphenoxy)carbonyl-2-cyano-3-methyl-butyl]phenyl]-phenyl-propyl-azanium chloride

Systemtic Name: [3-[2-(4-chloranylphenoxy)carbonyl-2-cyano-3-methyl-butyl]phenyl]-phenyl-propyl-azanium chloride Openeye Name: [3-[2-(4-chlorophenoxy)carbonyl-2-cyano-3-methyl-butyl]phenyl]-phenyl-propyl-ammonium chloride CAS Name: [3-[2-[(4-chlorophenoxy)-oxomethyl]-2-cyano-3-methylbutyl]phenyl]-phenyl-propylammonium chloride IUPAC Name: [3-[2-(4-chlorophenoxy)carbonyl-2-cyano-3-methylbutyl]phenyl]-phenyl-propylazanium chloride Traditional Name: [3-[2-(4-chlorophenoxy)carbonyl-2-cyano-3-methyl-butyl]phenyl]-phenyl-propyl-ammonium chloride Formula: C28H30Cl2N2O2 MolecularWeight: 497.456

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Descriptors Computed from Structure

Canonical SMILES:

CCC[NH+](C1=CC=CC=C1)C2=CC=CC(=C2)CC(C#N)(C(C)C)C(=O)OC3=CC=C(C=C3)Cl.[Cl-]

Isomeric SMILES

CCC[NH+](C1=CC=CC=C1)C2=CC=CC(=C2)CC(C#N)(C(C)C)C(=O)OC3=CC=C(C=C3)Cl.[Cl-]

InChI

InChI=1S/C28H29ClN2O2.ClH/c1-4-17-31(24-10-6-5-7-11-24)25-12-8-9-22(18-25)19-28(20-30,21(2)3)27(32)33-26-15-13-23(29)14-16-26;/h5-16,18,21H,4,17,19H2,1-3H3;1H