sodium 3-(2-methylphenyl)carbonyl-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-9-carboxylate

Systemtic Name: sodium 3-(2-methylphenyl)carbonyl-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-9-carboxylate Openeye Name: sodium 3-(2-methylbenzoyl)-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-9-carboxylate CAS Name: sodium 3-[(2-methylphenyl)-oxomethyl]-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-9-carboxylate IUPAC Name: sodium 3-(2-methylbenzoyl)-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-9-carboxylate Traditional Name: sodium 3-o-toluoyl-6,7,8,9-tetrahydro-5H-pyrrol[1,2-a]azepine-9-carboxylate Formula: C18H18NNaO3 MolecularWeight: 319.33019

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1C(=O)C2=CC=C3N2CCCCC3C(=O)[O-].[Na+]

Isomeric SMILES

CC1=CC=CC=C1C(=O)C2=CC=C3N2CCCCC3C(=O)[O-].[Na+]

InChI

InChI=1S/C18H19NO3.Na/c1-12-6-2-3-7-13(12)17(20)16-10-9-15-14(18(21)22)8-4-5-11-19(15)16;/h2-3,6-7,9-10,14H,4-5,8,11H2,1H3,(H,21,22);/q;+1/p-1