4-chloranylbenzoate; [4-[2-(4-chlorophenyl)sulfonyl-1H-isoquinolin-1-yl]phenyl]-diethyl-azanium

Systemtic Name: 4-chloranylbenzoate; [4-[2-(4-chlorophenyl)sulfonyl-1H-isoquinolin-1-yl]phenyl]-diethyl-azanium Openeye Name: 4-chlorobenzoate; [4-[2-(4-chlorophenyl)sulfonyl-1H-isoquinolin-1-yl]phenyl]-diethyl-ammonium CAS Name: 4-chlorobenzoate; [4-[2-(4-chlorophenyl)sulfonyl-1H-isoquinolin-1-yl]phenyl]-diethylammonium IUPAC Name: 4-chlorobenzoate; [4-[2-(4-chlorophenyl)sulfonyl-1H-isoquinolin-1-yl]phenyl]-diethylazanium Traditional Name: 4-chlorobenzoate; [4-[2-(4-chlorophenyl)sulfonyl-1H-isoquinolin-1-yl]phenyl]-diethyl-ammonium Formula: C32H30Cl2N2O4S MolecularWeight: 609.5626

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Descriptors Computed from Structure

Canonical SMILES:

CC[NH+](CC)C1=CC=C(C=C1)C2C3=CC=CC=C3C=CN2S(=O)(=O)C4=CC=C(C=C4)Cl.C1=CC(=CC=C1C(=O)[O-])Cl

Isomeric SMILES

CC[NH+](CC)C1=CC=C(C=C1)C2C3=CC=CC=C3C=CN2S(=O)(=O)C4=CC=C(C=C4)Cl.C1=CC(=CC=C1C(=O)[O-])Cl

InChI

InChI=1S/C25H25ClN2O2S.C7H5ClO2/c1-3-27(4-2)22-13-9-20(10-14-22)25-24-8-6-5-7-19(24)17-18-28(25)31(29,30)23-15-11-21(26)12-16-23;8-6-3-1-5(2-4-6)7(9)10/h5-18,25H,3-4H2,1-2H3;1-4H,(H,9,10)