ethyl 4-[[4-[(4-cyanophenyl)methyl]-1,4-diazepan-4-ium-1-yl]sulfonyl]benzoate

Systemtic Name: ethyl 4-[[4-[(4-cyanophenyl)methyl]-1,4-diazepan-4-ium-1-yl]sulfonyl]benzoate Openeye Name: ethyl 4-[[4-[(4-cyanophenyl)methyl]-1,4-diazepan-4-ium-1-yl]sulfonyl]benzoate CAS Name: 4-[[4-[(4-cyanophenyl)methyl]-1,4-diazepan-4-ium-1-yl]sulfonyl]benzoic acid ethyl ester IUPAC Name: ethyl 4-[[4-[(4-cyanophenyl)methyl]-1,4-diazepan-4-ium-1-yl]sulfonyl]benzoate Traditional Name: 4-[[4-(4-cyanobenzyl)-1,4-diazepan-4-ium-1-yl]sulfonyl]benzoic acid ethyl ester Formula: C22H26N3O4S+ MolecularWeight: 428.52454

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=C(C=C1)S(=O)(=O)N2CCC[NH+](CC2)CC3=CC=C(C=C3)C#N

Isomeric SMILES

CCOC(=O)C1=CC=C(C=C1)S(=O)(=O)N2CCC[NH+](CC2)CC3=CC=C(C=C3)C#N

InChI

InChI=1S/C22H25N3O4S/c1-2-29-22(26)20-8-10-21(11-9-20)30(27,28)25-13-3-12-24(14-15-25)17-19-6-4-18(16-23)5-7-19/h4-11H,2-3,12-15,17H2,1H3/p+1