1-[(Z)-2-chloranyl-3-phenyl-prop-2-enyl]-4-(pyridin-4-ylmethyl)-1,4-diazepan-1-ium-5-one

Systemtic Name: 1-[(Z)-2-chloranyl-3-phenyl-prop-2-enyl]-4-(pyridin-4-ylmethyl)-1,4-diazepan-1-ium-5-one Openeye Name: 1-[(Z)-2-chloro-3-phenyl-allyl]-4-(4-pyridylmethyl)-1,4-diazepan-1-ium-5-one CAS Name: 1-[(Z)-2-chloro-3-phenylprop-2-enyl]-4-(pyridin-4-ylmethyl)-1,4-diazepan-1-ium-5-one IUPAC Name: 1-[(Z)-2-chloro-3-phenylprop-2-enyl]-4-(pyridin-4-ylmethyl)-1,4-diazepan-1-ium-5-one Traditional Name: 1-[(Z)-2-chloro-3-phenyl-allyl]-4-(4-pyridylmethyl)-1,4-diazepan-1-ium-5-one Formula: C20H23ClN3O+ MolecularWeight: 356.86912

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Descriptors Computed from Structure

Canonical SMILES:

C1C[NH+](CCN(C1=O)CC2=CC=NC=C2)CC(=CC3=CC=CC=C3)Cl

Isomeric SMILES

C1C[NH+](CCN(C1=O)CC2=CC=NC=C2)C/C(=C/C3=CC=CC=C3)/Cl

InChI

InChI=1S/C20H22ClN3O/c21-19(14-17-4-2-1-3-5-17)16-23-11-8-20(25)24(13-12-23)15-18-6-9-22-10-7-18/h1-7,9-10,14H,8,11-13,15-16H2/p+1/b19-14-