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

Systemtic Name: (2S)-1-(2,4-dimethylphenoxy)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propan-2-ol Openeye Name: (2S)-1-(2,4-dimethylphenoxy)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propan-2-ol CAS Name: (2S)-1-(2,4-dimethylphenoxy)-3-[4-(2-pyridin-1-iumyl)-1-piperazin-1-iumyl]-2-propanol IUPAC Name: (2S)-1-(2,4-dimethylphenoxy)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propan-2-ol Traditional Name: (2S)-1-(2,4-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(=C(C=C1)OCC(C[NH+]2CCN(CC2)C3=CC=CC=[NH+]3)O)C

Isomeric SMILES

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

InChI

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