1-[(4-tert-butylphenyl)methyl]-4-(2-nitrophenyl)sulfonyl-piperazin-1-ium

Systemtic Name: 1-[(4-tert-butylphenyl)methyl]-4-(2-nitrophenyl)sulfonyl-piperazin-1-ium Openeye Name: 1-[(4-tert-butylphenyl)methyl]-4-(2-nitrophenyl)sulfonyl-piperazin-1-ium CAS Name: 1-[(4-tert-butylphenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazin-1-ium IUPAC Name: 1-[(4-tert-butylphenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazin-1-ium Traditional Name: 1-(4-tert-butylbenzyl)-4-(2-nitrophenyl)sulfonyl-piperazin-1-ium Formula: C21H28N3O4S+ MolecularWeight: 418.52972

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H27N3O4S/c1-21(2,3)18-10-8-17(9-11-18)16-22-12-14-23(15-13-22)29(27,28)20-7-5-4-6-19(20)24(25)26/h4-11H,12-16H2,1-3H3/p+1