tert-butyl 1-(phenylcarbonyl)-4-sulfonyl-1,4-diazepan-4-ium-5-carboxylate

Systemtic Name: tert-butyl 1-(phenylcarbonyl)-4-sulfonyl-1,4-diazepan-4-ium-5-carboxylate Openeye Name: tert-butyl 1-benzoyl-4-sulfonyl-1,4-diazepan-4-ium-5-carboxylate CAS Name: 1-benzoyl-4-sulfonyl-1,4-diazepan-4-ium-5-carboxylic acid tert-butyl ester IUPAC Name: tert-butyl 1-benzoyl-4-sulfonyl-1,4-diazepan-4-ium-5-carboxylate Traditional Name: 1-benzoyl-4-sulfonyl-1,4-diazepan-4-ium-5-carboxylic acid tert-butyl ester Formula: C17H23N2O5S+ MolecularWeight: 367.43992

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)C1CCN(CC[N+]1=S(=O)=O)C(=O)C2=CC=CC=C2

Isomeric SMILES

CC(C)(C)OC(=O)C1CCN(CC[N+]1=S(=O)=O)C(=O)C2=CC=CC=C2

InChI

InChI=1S/C17H23N2O5S/c1-17(2,3)24-16(21)14-9-10-18(11-12-19(14)25(22)23)15(20)13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3/q+1