(2S)-1-[3-(azepan-1-ium-1-ylmethyl)phenoxy]-3-(4-ethylpiperazin-4-ium-1-yl)propan-2-ol

Systemtic Name: (2S)-1-[3-(azepan-1-ium-1-ylmethyl)phenoxy]-3-(4-ethylpiperazin-4-ium-1-yl)propan-2-ol Openeye Name: (2S)-1-[3-(azepan-1-ium-1-ylmethyl)phenoxy]-3-(4-ethylpiperazin-4-ium-1-yl)propan-2-ol CAS Name: (2S)-1-[3-(1-azepan-1-iumylmethyl)phenoxy]-3-(4-ethyl-1-piperazin-4-iumyl)-2-propanol IUPAC Name: (2S)-1-[3-(azepan-1-ium-1-ylmethyl)phenoxy]-3-(4-ethylpiperazin-4-ium-1-yl)propan-2-ol Traditional Name: (2S)-1-[3-(azepan-1-ium-1-ylmethyl)phenoxy]-3-(4-ethylpiperazin-4-ium-1-yl)propan-2-ol Formula: C22H39N3O2+2 MolecularWeight: 377.56396

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Descriptors Computed from Structure

Canonical SMILES:

CC[NH+]1CCN(CC1)CC(COC2=CC=CC(=C2)C[NH+]3CCCCCC3)O

Isomeric SMILES

CC[NH+]1CCN(CC1)C[C@@H](COC2=CC=CC(=C2)C[NH+]3CCCCCC3)O

InChI

InChI=1S/C22H37N3O2/c1-2-23-12-14-25(15-13-23)18-21(26)19-27-22-9-7-8-20(16-22)17-24-10-5-3-4-6-11-24/h7-9,16,21,26H,2-6,10-15,17-19H2,1H3/p+2/t21-/m0/s1