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

Systemtic Name: 4-(pyridin-4-ylmethyl)-1-[(2,4,5-trimethylphenyl)methyl]-1,4-diazepan-1-ium-5-one Openeye Name: 4-(4-pyridylmethyl)-1-[(2,4,5-trimethylphenyl)methyl]-1,4-diazepan-1-ium-5-one CAS Name: 4-(pyridin-4-ylmethyl)-1-[(2,4,5-trimethylphenyl)methyl]-1,4-diazepan-1-ium-5-one IUPAC Name: 4-(pyridin-4-ylmethyl)-1-[(2,4,5-trimethylphenyl)methyl]-1,4-diazepan-1-ium-5-one Traditional Name: 4-(4-pyridylmethyl)-1-(2,4,5-trimethylbenzyl)-1,4-diazepan-1-ium-5-one Formula: C21H28N3O+ MolecularWeight: 338.46652

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1C)C[NH+]2CCC(=O)N(CC2)CC3=CC=NC=C3)C

Isomeric SMILES

CC1=CC(=C(C=C1C)C[NH+]2CCC(=O)N(CC2)CC3=CC=NC=C3)C

InChI

InChI=1S/C21H27N3O/c1-16-12-18(3)20(13-17(16)2)15-23-9-6-21(25)24(11-10-23)14-19-4-7-22-8-5-19/h4-5,7-8,12-13H,6,9-11,14-15H2,1-3H3/p+1