2-(2,6-dimethylphenyl)-4-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyliminomethyl]-4H-isoquinoline-1,3-dione

Systemtic Name: 2-(2,6-dimethylphenyl)-4-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyliminomethyl]-4H-isoquinoline-1,3-dione Openeye Name: 2-(2,6-dimethylphenyl)-4-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyliminomethyl]-4H-isoquinoline-1,3-dione CAS Name: 2-(2,6-dimethylphenyl)-4-[[(2S)-1-ethyl-2-pyrrolidin-1-iumyl]methyliminomethyl]-4H-isoquinoline-1,3-dione IUPAC Name: 2-(2,6-dimethylphenyl)-4-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyliminomethyl]-4H-isoquinoline-1,3-dione Traditional Name: 2-(2,6-dimethylphenyl)-4-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyliminomethyl]-4H-isoquinoline-1,3-quinone Formula: C25H30N3O2+ MolecularWeight: 404.5246

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Descriptors Computed from Structure

Canonical SMILES:

CC[NH+]1CCCC1CN=CC2C3=CC=CC=C3C(=O)N(C2=O)C4=C(C=CC=C4C)C

Isomeric SMILES

CC[NH+]1CCC[C@H]1CN=CC2C3=CC=CC=C3C(=O)N(C2=O)C4=C(C=CC=C4C)C

InChI

InChI=1S/C25H29N3O2/c1-4-27-14-8-11-19(27)15-26-16-22-20-12-5-6-13-21(20)24(29)28(25(22)30)23-17(2)9-7-10-18(23)3/h5-7,9-10,12-13,16,19,22H,4,8,11,14-15H2,1-3H3/p+1/t19-,22?/m0/s1