4-[4-[(4-propan-2-ylphenyl)methyl]piperazin-4-ium-1-yl]sulfonylbenzenecarbonitrile

Systemtic Name: 4-[4-[(4-propan-2-ylphenyl)methyl]piperazin-4-ium-1-yl]sulfonylbenzenecarbonitrile Openeye Name: 4-[4-[(4-isopropylphenyl)methyl]piperazin-4-ium-1-yl]sulfonylbenzonitrile CAS Name: 4-[[4-[(4-propan-2-ylphenyl)methyl]-1-piperazin-4-iumyl]sulfonyl]benzonitrile IUPAC Name: 4-[4-[(4-propan-2-ylphenyl)methyl]piperazin-4-ium-1-yl]sulfonylbenzonitrile Traditional Name: 4-[4-(4-isopropylbenzyl)piperazin-4-ium-1-yl]sulfonylbenzonitrile Formula: C21H26N3O2S+ MolecularWeight: 384.51504

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C1=CC=C(C=C1)C[NH+]2CCN(CC2)S(=O)(=O)C3=CC=C(C=C3)C#N

Isomeric SMILES

CC(C)C1=CC=C(C=C1)C[NH+]2CCN(CC2)S(=O)(=O)C3=CC=C(C=C3)C#N

InChI

InChI=1S/C21H25N3O2S/c1-17(2)20-7-3-19(4-8-20)16-23-11-13-24(14-12-23)27(25,26)21-9-5-18(15-22)6-10-21/h3-10,17H,11-14,16H2,1-2H3/p+1