ethyl 2-acetamido-1-azanyl-cyclohepta[b]pyrrol-1-ium-3-carboxylate; 2,4,6-trimethylbenzenesulfonate

Systemtic Name: ethyl 2-acetamido-1-azanyl-cyclohepta[b]pyrrol-1-ium-3-carboxylate; 2,4,6-trimethylbenzenesulfonate Openeye Name: ethyl 2-acetamido-1-amino-cyclohepta[b]pyrrol-1-ium-3-carboxylate; 2,4,6-trimethylbenzenesulfonate CAS Name: 2-acetamido-1-amino-3-cyclohepta[b]pyrrol-1-iumcarboxylic acid ethyl ester; 2,4,6-trimethylbenzenesulfonate IUPAC Name: ethyl 2-acetamido-1-aminocyclohepta[b]pyrrol-1-ium-3-carboxylate; 2,4,6-trimethylbenzenesulfonate Traditional Name: 2-acetamido-1-amino-cyclohepta[b]pyrrol-1-ium-3-carboxylic acid ethyl ester; 2,4,6-trimethylbesylate Formula: C23H27N3O6S MolecularWeight: 473.54198

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C([N+](=C2C1=CC=CC=C2)N)NC(=O)C.CC1=CC(=C(C(=C1)C)S(=O)(=O)[O-])C

Isomeric SMILES

CCOC(=O)C1=C([N+](=C2C1=CC=CC=C2)N)NC(=O)C.CC1=CC(=C(C(=C1)C)S(=O)(=O)[O-])C

InChI

InChI=1S/C14H15N3O3.C9H12O3S/c1-3-20-14(19)12-10-7-5-4-6-8-11(10)17(15)13(12)16-9(2)18;1-6-4-7(2)9(8(3)5-6)13(10,11)12/h4-8H,3,15H2,1-2H3;4-5H,1-3H3,(H,10,11,12)