(2S)-1-(azepan-1-ium-1-yl)-3-[3-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]phenoxy]propan-2-ol

Systemtic Name: (2S)-1-(azepan-1-ium-1-yl)-3-[3-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]phenoxy]propan-2-ol Openeye Name: (2S)-1-(azepan-1-ium-1-yl)-3-[3-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]phenoxy]propan-2-ol CAS Name: (2S)-1-(1-azepan-1-iumyl)-3-[3-[[4-(2-pyrimidinyl)-1-piperazin-1-iumyl]methyl]phenoxy]-2-propanol IUPAC Name: (2S)-1-(azepan-1-ium-1-yl)-3-[3-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]phenoxy]propan-2-ol Traditional Name: (2S)-1-(azepan-1-ium-1-yl)-3-[3-[[4-(2-pyrimidyl)piperazin-1-ium-1-yl]methyl]phenoxy]propan-2-ol Formula: C24H37N5O2+2 MolecularWeight: 427.58288

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC[NH+](CC1)CC(COC2=CC=CC(=C2)C[NH+]3CCN(CC3)C4=NC=CC=N4)O

Isomeric SMILES

C1CCC[NH+](CC1)C[C@@H](COC2=CC=CC(=C2)C[NH+]3CCN(CC3)C4=NC=CC=N4)O

InChI

InChI=1S/C24H35N5O2/c30-22(19-27-11-3-1-2-4-12-27)20-31-23-8-5-7-21(17-23)18-28-13-15-29(16-14-28)24-25-9-6-10-26-24/h5-10,17,22,30H,1-4,11-16,18-20H2/p+2/t22-/m0/s1