1-[(2S)-2-phenylpropyl]-4-(pyridin-4-ylmethyl)-1,4-diazepan-1-ium-5-one

Systemtic Name: 1-[(2S)-2-phenylpropyl]-4-(pyridin-4-ylmethyl)-1,4-diazepan-1-ium-5-one Openeye Name: 1-[(2S)-2-phenylpropyl]-4-(4-pyridylmethyl)-1,4-diazepan-1-ium-5-one CAS Name: 1-[(2S)-2-phenylpropyl]-4-(pyridin-4-ylmethyl)-1,4-diazepan-1-ium-5-one IUPAC Name: 1-[(2S)-2-phenylpropyl]-4-(pyridin-4-ylmethyl)-1,4-diazepan-1-ium-5-one Traditional Name: 1-[(2S)-2-phenylpropyl]-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:

CC(C[NH+]1CCC(=O)N(CC1)CC2=CC=NC=C2)C3=CC=CC=C3

Isomeric SMILES

C[C@H](C[NH+]1CCC(=O)N(CC1)CC2=CC=NC=C2)C3=CC=CC=C3

InChI

InChI=1S/C20H25N3O/c1-17(19-5-3-2-4-6-19)15-22-12-9-20(24)23(14-13-22)16-18-7-10-21-11-8-18/h2-8,10-11,17H,9,12-16H2,1H3/p+1/t17-/m1/s1