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

Systemtic Name: (2S)-1-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)-3-(2,3,5-trimethylphenoxy)propan-2-ol Openeye Name: (2S)-1-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)-3-(2,3,5-trimethylphenoxy)propan-2-ol CAS Name: (2S)-1-[4-(2-pyridin-1-iumyl)-1-piperazin-1-iumyl]-3-(2,3,5-trimethylphenoxy)-2-propanol IUPAC Name: (2S)-1-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)-3-(2,3,5-trimethylphenoxy)propan-2-ol Traditional Name: (2S)-1-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)-3-(2,3,5-trimethylphenoxy)propan-2-ol Formula: C21H31N3O2+2 MolecularWeight: 357.48974

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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)C

Isomeric SMILES

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

InChI

InChI=1S/C21H29N3O2/c1-16-12-17(2)18(3)20(13-16)26-15-19(25)14-23-8-10-24(11-9-23)21-6-4-5-7-22-21/h4-7,12-13,19,25H,8-11,14-15H2,1-3H3/p+2/t19-/m0/s1