1-(phenylcarbonyl)-4-sulfonyl-1,4-diazepan-4-ium-5-carboxylic acid

Systemtic Name: 1-(phenylcarbonyl)-4-sulfonyl-1,4-diazepan-4-ium-5-carboxylic acid Openeye Name: 1-benzoyl-4-sulfonyl-1,4-diazepan-4-ium-5-carboxylic acid CAS Name: 1-benzoyl-4-sulfonyl-1,4-diazepan-4-ium-5-carboxylic acid IUPAC Name: 1-benzoyl-4-sulfonyl-1,4-diazepan-4-ium-5-carboxylic acid Traditional Name: 1-benzoyl-4-sulfonyl-1,4-diazepan-4-ium-5-carboxylic acid Formula: C13H15N2O5S+ MolecularWeight: 311.3336

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[N+](=S(=O)=O)C1C(=O)O)C(=O)C2=CC=CC=C2

Isomeric SMILES

C1CN(CC[N+](=S(=O)=O)C1C(=O)O)C(=O)C2=CC=CC=C2

InChI

InChI=1S/C13H14N2O5S/c16-12(10-4-2-1-3-5-10)14-7-6-11(13(17)18)15(9-8-14)21(19)20/h1-5,11H,6-9H2/p+1