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

Systemtic Name: (2S)-1-(4-propan-2-ylphenoxy)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propan-2-ol Openeye Name: (2S)-1-(4-isopropylphenoxy)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propan-2-ol CAS Name: (2S)-1-(4-propan-2-ylphenoxy)-3-[4-(2-pyridin-1-iumyl)-1-piperazin-1-iumyl]-2-propanol IUPAC Name: (2S)-1-(4-propan-2-ylphenoxy)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propan-2-ol Traditional Name: (2S)-1-(4-isopropylphenoxy)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propan-2-ol Formula: C21H31N3O2+2 MolecularWeight: 357.48974

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H29N3O2/c1-17(2)18-6-8-20(9-7-18)26-16-19(25)15-23-11-13-24(14-12-23)21-5-3-4-10-22-21/h3-10,17,19,25H,11-16H2,1-2H3/p+2/t19-/m0/s1