(3S)-3-(azepan-1-ium-1-yl)-1-(3,4-dimethylphenyl)pyrrolidine-2,5-dione

Systemtic Name: (3S)-3-(azepan-1-ium-1-yl)-1-(3,4-dimethylphenyl)pyrrolidine-2,5-dione Openeye Name: (3S)-3-(azepan-1-ium-1-yl)-1-(3,4-dimethylphenyl)pyrrolidine-2,5-dione CAS Name: (3S)-3-(1-azepan-1-iumyl)-1-(3,4-dimethylphenyl)pyrrolidine-2,5-dione IUPAC Name: (3S)-3-(azepan-1-ium-1-yl)-1-(3,4-dimethylphenyl)pyrrolidine-2,5-dione Traditional Name: (3S)-3-(azepan-1-ium-1-yl)-1-(3,4-dimethylphenyl)pyrrolidine-2,5-quinone Formula: C18H25N2O2+ MolecularWeight: 301.4033

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)N2C(=O)CC(C2=O)[NH+]3CCCCCC3)C

Isomeric SMILES

CC1=C(C=C(C=C1)N2C(=O)C[C@@H](C2=O)[NH+]3CCCCCC3)C

InChI

InChI=1S/C18H24N2O2/c1-13-7-8-15(11-14(13)2)20-17(21)12-16(18(20)22)19-9-5-3-4-6-10-19/h7-8,11,16H,3-6,9-10,12H2,1-2H3/p+1/t16-/m0/s1