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

Systemtic Name: 1-[(E)-2-methyl-3-phenyl-prop-2-enyl]-4-(pyridin-3-ylmethyl)-1,4-diazepan-1-ium-5-one Openeye Name: 1-[(E)-2-methyl-3-phenyl-allyl]-4-(3-pyridylmethyl)-1,4-diazepan-1-ium-5-one CAS Name: 1-[(E)-2-methyl-3-phenylprop-2-enyl]-4-(3-pyridinylmethyl)-1,4-diazepan-1-ium-5-one IUPAC Name: 1-[(E)-2-methyl-3-phenylprop-2-enyl]-4-(pyridin-3-ylmethyl)-1,4-diazepan-1-ium-5-one Traditional Name: 1-[(E)-2-methyl-3-phenyl-allyl]-4-(3-pyridylmethyl)-1,4-diazepan-1-ium-5-one Formula: C21H26N3O+ MolecularWeight: 336.45064

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Descriptors Computed from Structure

Canonical SMILES:

CC(=CC1=CC=CC=C1)C[NH+]2CCC(=O)N(CC2)CC3=CN=CC=C3

Isomeric SMILES

C/C(=C\C1=CC=CC=C1)/C[NH+]2CCC(=O)N(CC2)CC3=CN=CC=C3

InChI

InChI=1S/C21H25N3O/c1-18(14-19-6-3-2-4-7-19)16-23-11-9-21(25)24(13-12-23)17-20-8-5-10-22-15-20/h2-8,10,14-15H,9,11-13,16-17H2,1H3/p+1/b18-14+