1-[(2,5-dimethylphenyl)methyl]-4-(pyridin-4-ylmethyl)-1,4-diazepan-1-ium-5-one

Systemtic Name: 1-[(2,5-dimethylphenyl)methyl]-4-(pyridin-4-ylmethyl)-1,4-diazepan-1-ium-5-one Openeye Name: 1-[(2,5-dimethylphenyl)methyl]-4-(4-pyridylmethyl)-1,4-diazepan-1-ium-5-one CAS Name: 1-[(2,5-dimethylphenyl)methyl]-4-(pyridin-4-ylmethyl)-1,4-diazepan-1-ium-5-one IUPAC Name: 1-[(2,5-dimethylphenyl)methyl]-4-(pyridin-4-ylmethyl)-1,4-diazepan-1-ium-5-one Traditional Name: 1-(2,5-dimethylbenzyl)-4-(4-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(=C(C=C1)C)C[NH+]2CCC(=O)N(CC2)CC3=CC=NC=C3

Isomeric SMILES

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

InChI

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