1-[(2S)-4-(4-methoxyphenyl)butan-2-yl]-4-(2-piperidin-1-ium-1-ylethyl)-1,4-diazepan-1-ium-5-one

Systemtic Name: 1-[(2S)-4-(4-methoxyphenyl)butan-2-yl]-4-(2-piperidin-1-ium-1-ylethyl)-1,4-diazepan-1-ium-5-one Openeye Name: 1-[(1S)-3-(4-methoxyphenyl)-1-methyl-propyl]-4-(2-piperidin-1-ium-1-ylethyl)-1,4-diazepan-1-ium-5-one CAS Name: 1-[(2S)-4-(4-methoxyphenyl)butan-2-yl]-4-[2-(1-piperidin-1-iumyl)ethyl]-1,4-diazepan-1-ium-5-one IUPAC Name: 1-[(2S)-4-(4-methoxyphenyl)butan-2-yl]-4-(2-piperidin-1-ium-1-ylethyl)-1,4-diazepan-1-ium-5-one Traditional Name: 1-[(1S)-3-(4-methoxyphenyl)-1-methyl-propyl]-4-(2-piperidin-1-ium-1-ylethyl)-1,4-diazepan-1-ium-5-one Formula: C23H39N3O2+2 MolecularWeight: 389.57466

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Descriptors Computed from Structure

Canonical SMILES:

CC(CCC1=CC=C(C=C1)OC)[NH+]2CCC(=O)N(CC2)CC[NH+]3CCCCC3

Isomeric SMILES

C[C@@H](CCC1=CC=C(C=C1)OC)[NH+]2CCC(=O)N(CC2)CC[NH+]3CCCCC3

InChI

InChI=1S/C23H37N3O2/c1-20(6-7-21-8-10-22(28-2)11-9-21)25-15-12-23(27)26(19-18-25)17-16-24-13-4-3-5-14-24/h8-11,20H,3-7,12-19H2,1-2H3/p+2/t20-/m0/s1