(6S)-1-(2-methylpropyl)-6-(pyridin-4-ylmethoxy)-4-(pyridin-3-ylmethyl)-1,4-diazepan-4-ium-2-one

Systemtic Name: (6S)-1-(2-methylpropyl)-6-(pyridin-4-ylmethoxy)-4-(pyridin-3-ylmethyl)-1,4-diazepan-4-ium-2-one Openeye Name: (6S)-1-isobutyl-6-(4-pyridylmethoxy)-4-(3-pyridylmethyl)-1,4-diazepan-4-ium-2-one CAS Name: (6S)-1-(2-methylpropyl)-6-(pyridin-4-ylmethoxy)-4-(3-pyridinylmethyl)-1,4-diazepan-4-ium-2-one IUPAC Name: (6S)-1-(2-methylpropyl)-6-(pyridin-4-ylmethoxy)-4-(pyridin-3-ylmethyl)-1,4-diazepan-4-ium-2-one Traditional Name: (6S)-1-isobutyl-6-(4-pyridylmethoxy)-4-(3-pyridylmethyl)-1,4-diazepan-4-ium-2-one Formula: C21H29N4O2+ MolecularWeight: 369.48056

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CN1CC(C[NH+](CC1=O)CC2=CN=CC=C2)OCC3=CC=NC=C3

Isomeric SMILES

CC(C)CN1C[C@@H](C[NH+](CC1=O)CC2=CN=CC=C2)OCC3=CC=NC=C3

InChI

InChI=1S/C21H28N4O2/c1-17(2)11-25-14-20(27-16-18-5-8-22-9-6-18)13-24(15-21(25)26)12-19-4-3-7-23-10-19/h3-10,17,20H,11-16H2,1-2H3/p+1/t20-/m1/s1