1-[(2S)-1-(3-methoxyphenyl)propan-2-yl]-4-(2-phenoxyethyl)-1,4-diazepan-1-ium-5-one

Systemtic Name: 1-[(2S)-1-(3-methoxyphenyl)propan-2-yl]-4-(2-phenoxyethyl)-1,4-diazepan-1-ium-5-one Openeye Name: 1-[(1S)-2-(3-methoxyphenyl)-1-methyl-ethyl]-4-(2-phenoxyethyl)-1,4-diazepan-1-ium-5-one CAS Name: 1-[(2S)-1-(3-methoxyphenyl)propan-2-yl]-4-(2-phenoxyethyl)-1,4-diazepan-1-ium-5-one IUPAC Name: 1-[(2S)-1-(3-methoxyphenyl)propan-2-yl]-4-(2-phenoxyethyl)-1,4-diazepan-1-ium-5-one Traditional Name: 1-[(1S)-2-(3-methoxyphenyl)-1-methyl-ethyl]-4-(2-phenoxyethyl)-1,4-diazepan-1-ium-5-one Formula: C23H31N2O3+ MolecularWeight: 383.50384

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Descriptors Computed from Structure

Canonical SMILES:

CC(CC1=CC(=CC=C1)OC)[NH+]2CCC(=O)N(CC2)CCOC3=CC=CC=C3

Isomeric SMILES

C[C@@H](CC1=CC(=CC=C1)OC)[NH+]2CCC(=O)N(CC2)CCOC3=CC=CC=C3

InChI

InChI=1S/C23H30N2O3/c1-19(17-20-7-6-10-22(18-20)27-2)24-12-11-23(26)25(14-13-24)15-16-28-21-8-4-3-5-9-21/h3-10,18-19H,11-17H2,1-2H3/p+1/t19-/m0/s1