1-[(2R)-4-phenylbutan-2-yl]-4-(pyridin-4-ylmethyl)-1,4-diazepan-1-ium-5-one

Systemtic Name: 1-[(2R)-4-phenylbutan-2-yl]-4-(pyridin-4-ylmethyl)-1,4-diazepan-1-ium-5-one Openeye Name: 1-[(1R)-1-methyl-3-phenyl-propyl]-4-(4-pyridylmethyl)-1,4-diazepan-1-ium-5-one CAS Name: 1-[(2R)-4-phenylbutan-2-yl]-4-(pyridin-4-ylmethyl)-1,4-diazepan-1-ium-5-one IUPAC Name: 1-[(2R)-4-phenylbutan-2-yl]-4-(pyridin-4-ylmethyl)-1,4-diazepan-1-ium-5-one Traditional Name: 1-[(1R)-1-methyl-3-phenyl-propyl]-4-(4-pyridylmethyl)-1,4-diazepan-1-ium-5-one Formula: C21H28N3O+ MolecularWeight: 338.46652

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Descriptors Computed from Structure

Canonical SMILES:

CC(CCC1=CC=CC=C1)[NH+]2CCC(=O)N(CC2)CC3=CC=NC=C3

Isomeric SMILES

C[C@H](CCC1=CC=CC=C1)[NH+]2CCC(=O)N(CC2)CC3=CC=NC=C3

InChI

InChI=1S/C21H27N3O/c1-18(7-8-19-5-3-2-4-6-19)23-14-11-21(25)24(16-15-23)17-20-9-12-22-13-10-20/h2-6,9-10,12-13,18H,7-8,11,14-17H2,1H3/p+1/t18-/m1/s1