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

Systemtic Name: (2S)-1-(azepan-1-ium-1-yl)-3-[3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]phenoxy]propan-2-ol Openeye Name: (2S)-1-(azepan-1-ium-1-yl)-3-[3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]phenoxy]propan-2-ol CAS Name: (2S)-1-(1-azepan-1-iumyl)-3-[3-[[4-(2-pyridin-1-iumyl)-1-piperazin-1-iumyl]methyl]phenoxy]-2-propanol IUPAC Name: (2S)-1-(azepan-1-ium-1-yl)-3-[3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]phenoxy]propan-2-ol Traditional Name: (2S)-1-(azepan-1-ium-1-yl)-3-[3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]phenoxy]propan-2-ol Formula: C25H39N4O2+3 MolecularWeight: 427.60276

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC[NH+](CC1)CC(COC2=CC=CC(=C2)C[NH+]3CCN(CC3)C4=CC=CC=[NH+]4)O

Isomeric SMILES

C1CCC[NH+](CC1)C[C@@H](COC2=CC=CC(=C2)C[NH+]3CCN(CC3)C4=CC=CC=[NH+]4)O

InChI

InChI=1S/C25H36N4O2/c30-23(20-27-12-5-1-2-6-13-27)21-31-24-9-7-8-22(18-24)19-28-14-16-29(17-15-28)25-10-3-4-11-26-25/h3-4,7-11,18,23,30H,1-2,5-6,12-17,19-21H2/p+3/t23-/m0/s1