1-[(4-methylphenyl)methyl]-4-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonyl-1,4-diazepan-1-ium

Systemtic Name: 1-[(4-methylphenyl)methyl]-4-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonyl-1,4-diazepan-1-ium Openeye Name: 1-(p-tolylmethyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonyl-1,4-diazepan-1-ium CAS Name: 1-[(4-methylphenyl)methyl]-4-[4-(1-pyrrolidinylsulfonyl)phenyl]sulfonyl-1,4-diazepan-1-ium IUPAC Name: 1-[(4-methylphenyl)methyl]-4-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonyl-1,4-diazepan-1-ium Traditional Name: 1-(4-methylbenzyl)-4-(4-pyrrolidinosulfonylphenyl)sulfonyl-1,4-diazepan-1-ium Formula: C23H32N3O4S2+ MolecularWeight: 478.64788

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C[NH+]2CCCN(CC2)S(=O)(=O)C3=CC=C(C=C3)S(=O)(=O)N4CCCC4

Isomeric SMILES

CC1=CC=C(C=C1)C[NH+]2CCCN(CC2)S(=O)(=O)C3=CC=C(C=C3)S(=O)(=O)N4CCCC4

InChI

InChI=1S/C23H31N3O4S2/c1-20-5-7-21(8-6-20)19-24-13-4-16-26(18-17-24)32(29,30)23-11-9-22(10-12-23)31(27,28)25-14-2-3-15-25/h5-12H,2-4,13-19H2,1H3/p+1