4-chloranyl-1-cyclobutyl-2-phenyl-benzene; cyano-ethyl-methyl-propyl-azanium; 4-methylbenzenesulfonate

Systemtic Name: 4-chloranyl-1-cyclobutyl-2-phenyl-benzene; cyano-ethyl-methyl-propyl-azanium; 4-methylbenzenesulfonate Openeye Name: 4-chloro-1-cyclobutyl-2-phenyl-benzene; cyano-ethyl-methyl-propyl-ammonium; 4-methylbenzenesulfonate CAS Name: 4-chloro-1-cyclobutyl-2-phenylbenzene; cyano-ethyl-methyl-propylammonium; 4-methylbenzenesulfonate IUPAC Name: 4-chloro-1-cyclobutyl-2-phenylbenzene; cyano-ethyl-methyl-propylazanium; 4-methylbenzenesulfonate Traditional Name: 4-chloro-1-cyclobutyl-2-phenyl-benzene; cyano-ethyl-methyl-propyl-ammonium; tosylate Formula: C30H37ClN2O3S MolecularWeight: 541.14438

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Descriptors Computed from Structure

Canonical SMILES:

CCC[N+](C)(CC)C#N.CC1=CC=C(C=C1)S(=O)(=O)[O-].C1CC(C1)C2=C(C=C(C=C2)Cl)C3=CC=CC=C3

Isomeric SMILES

CCC[N+](C)(CC)C#N.CC1=CC=C(C=C1)S(=O)(=O)[O-].C1CC(C1)C2=C(C=C(C=C2)Cl)C3=CC=CC=C3

InChI

InChI=1S/C16H15Cl.C7H15N2.C7H8O3S/c17-14-9-10-15(12-7-4-8-12)16(11-14)13-5-2-1-3-6-13;1-4-6-9(3,5-2)7-8;1-6-2-4-7(5-3-6)11(8,9)10/h1-3,5-6,9-12H,4,7-8H2;4-6H2,1-3H3;2-5H,1H3,(H,8,9,10)/q;+1;/p-1