3-chloranylbenzoate; 1-(2-chloranyl-4-phenyl-butyl)-1-oxidanyl-pyrrolidin-1-ium

Systemtic Name: 3-chloranylbenzoate; 1-(2-chloranyl-4-phenyl-butyl)-1-oxidanyl-pyrrolidin-1-ium Openeye Name: 3-chlorobenzoate; 1-(2-chloro-4-phenyl-butyl)-1-hydroxy-pyrrolidin-1-ium CAS Name: 3-chlorobenzoate; 1-(2-chloro-4-phenylbutyl)-1-hydroxypyrrolidin-1-ium IUPAC Name: 3-chlorobenzoate; 1-(2-chloro-4-phenylbutyl)-1-hydroxypyrrolidin-1-ium Traditional Name: 3-chlorobenzoate; 1-(2-chloro-4-phenyl-butyl)-1-hydroxy-pyrrolidin-1-ium Formula: C21H25Cl2NO3 MolecularWeight: 410.3341

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Descriptors Computed from Structure

Canonical SMILES:

C1CC[N+](C1)(CC(CCC2=CC=CC=C2)Cl)O.C1=CC(=CC(=C1)Cl)C(=O)[O-]

Isomeric SMILES

C1CC[N+](C1)(CC(CCC2=CC=CC=C2)Cl)O.C1=CC(=CC(=C1)Cl)C(=O)[O-]

InChI

InChI=1S/C14H21ClNO.C7H5ClO2/c15-14(12-16(17)10-4-5-11-16)9-8-13-6-2-1-3-7-13;8-6-3-1-2-5(4-6)7(9)10/h1-3,6-7,14,17H,4-5,8-12H2;1-4H,(H,9,10)/q+1;/p-1