1-[(3,5-dimethylphenyl)methyl]-4-(pyridin-3-ylmethyl)-1,4-diazepan-1-ium-5-one

Systemtic Name: 1-[(3,5-dimethylphenyl)methyl]-4-(pyridin-3-ylmethyl)-1,4-diazepan-1-ium-5-one Openeye Name: 1-[(3,5-dimethylphenyl)methyl]-4-(3-pyridylmethyl)-1,4-diazepan-1-ium-5-one CAS Name: 1-[(3,5-dimethylphenyl)methyl]-4-(3-pyridinylmethyl)-1,4-diazepan-1-ium-5-one IUPAC Name: 1-[(3,5-dimethylphenyl)methyl]-4-(pyridin-3-ylmethyl)-1,4-diazepan-1-ium-5-one Traditional Name: 1-(3,5-dimethylbenzyl)-4-(3-pyridylmethyl)-1,4-diazepan-1-ium-5-one Formula: C20H26N3O+ MolecularWeight: 324.43994

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1)C[NH+]2CCC(=O)N(CC2)CC3=CN=CC=C3)C

Isomeric SMILES

CC1=CC(=CC(=C1)C[NH+]2CCC(=O)N(CC2)CC3=CN=CC=C3)C

InChI

InChI=1S/C20H25N3O/c1-16-10-17(2)12-19(11-16)14-22-7-5-20(24)23(9-8-22)15-18-4-3-6-21-13-18/h3-4,6,10-13H,5,7-9,14-15H2,1-2H3/p+1