(2S)-1-[(3,4-dimethoxyphenyl)methoxy]-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propan-2-ol

Systemtic Name: (2S)-1-[(3,4-dimethoxyphenyl)methoxy]-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propan-2-ol Openeye Name: (2S)-1-[(3,4-dimethoxyphenyl)methoxy]-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propan-2-ol CAS Name: (2S)-1-[(3,4-dimethoxyphenyl)methoxy]-3-[4-(2-pyridin-1-iumyl)-1-piperazin-1-iumyl]-2-propanol IUPAC Name: (2S)-1-[(3,4-dimethoxyphenyl)methoxy]-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propan-2-ol Traditional Name: (2S)-1-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)-3-veratryloxy-propan-2-ol Formula: C21H31N3O4+2 MolecularWeight: 389.48854

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)COCC(C[NH+]2CCN(CC2)C3=CC=CC=[NH+]3)O)OC

Isomeric SMILES

COC1=C(C=C(C=C1)COC[C@H](C[NH+]2CCN(CC2)C3=CC=CC=[NH+]3)O)OC

InChI

InChI=1S/C21H29N3O4/c1-26-19-7-6-17(13-20(19)27-2)15-28-16-18(25)14-23-9-11-24(12-10-23)21-5-3-4-8-22-21/h3-8,13,18,25H,9-12,14-16H2,1-2H3/p+2/t18-/m0/s1