(2S)-1-(3,5-dimethylphenoxy)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propan-2-ol

Systemtic Name: (2S)-1-(3,5-dimethylphenoxy)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propan-2-ol Openeye Name: (2S)-1-(3,5-dimethylphenoxy)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propan-2-ol CAS Name: (2S)-1-(3,5-dimethylphenoxy)-3-[4-(2-pyridin-1-iumyl)-1-piperazin-1-iumyl]-2-propanol IUPAC Name: (2S)-1-(3,5-dimethylphenoxy)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propan-2-ol Traditional Name: (2S)-1-(3,5-dimethylphenoxy)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propan-2-ol Formula: C20H29N3O2+2 MolecularWeight: 343.46316

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1)OCC(C[NH+]2CCN(CC2)C3=CC=CC=[NH+]3)O)C

Isomeric SMILES

CC1=CC(=CC(=C1)OC[C@H](C[NH+]2CCN(CC2)C3=CC=CC=[NH+]3)O)C

InChI

InChI=1S/C20H27N3O2/c1-16-11-17(2)13-19(12-16)25-15-18(24)14-22-7-9-23(10-8-22)20-5-3-4-6-21-20/h3-6,11-13,18,24H,7-10,14-15H2,1-2H3/p+2/t18-/m0/s1