1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-4-(2-piperidin-1-ium-1-ylethyl)-1,4-diazepan-1-ium-5-one

Systemtic Name: 1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-4-(2-piperidin-1-ium-1-ylethyl)-1,4-diazepan-1-ium-5-one Openeye Name: 1-[(E)-3-(4-methoxyphenyl)allyl]-4-(2-piperidin-1-ium-1-ylethyl)-1,4-diazepan-1-ium-5-one CAS Name: 1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-4-[2-(1-piperidin-1-iumyl)ethyl]-1,4-diazepan-1-ium-5-one IUPAC Name: 1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-4-(2-piperidin-1-ium-1-ylethyl)-1,4-diazepan-1-ium-5-one Traditional Name: 1-[(E)-3-(4-methoxyphenyl)allyl]-4-(2-piperidin-1-ium-1-ylethyl)-1,4-diazepan-1-ium-5-one Formula: C22H35N3O2+2 MolecularWeight: 373.5322

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)C=CC[NH+]2CCC(=O)N(CC2)CC[NH+]3CCCCC3

Isomeric SMILES

COC1=CC=C(C=C1)/C=C/C[NH+]2CCC(=O)N(CC2)CC[NH+]3CCCCC3

InChI

InChI=1S/C22H33N3O2/c1-27-21-9-7-20(8-10-21)6-5-14-24-15-11-22(26)25(19-17-24)18-16-23-12-3-2-4-13-23/h5-10H,2-4,11-19H2,1H3/p+2/b6-5+