[3-[(2S)-3-(4-ethylpiperazin-4-ium-1-yl)-2-oxidanyl-propoxy]phenyl]methyl-(2-pyrazol-1-ylethyl)azanium

Systemtic Name: [3-[(2S)-3-(4-ethylpiperazin-4-ium-1-yl)-2-oxidanyl-propoxy]phenyl]methyl-(2-pyrazol-1-ylethyl)azanium Openeye Name: [3-[(2S)-3-(4-ethylpiperazin-4-ium-1-yl)-2-hydroxy-propoxy]phenyl]methyl-(2-pyrazol-1-ylethyl)ammonium CAS Name: [3-[(2S)-3-(4-ethyl-1-piperazin-4-iumyl)-2-hydroxypropoxy]phenyl]methyl-[2-(1-pyrazolyl)ethyl]ammonium IUPAC Name: [3-[(2S)-3-(4-ethylpiperazin-4-ium-1-yl)-2-hydroxypropoxy]phenyl]methyl-(2-pyrazol-1-ylethyl)azanium Traditional Name: [3-[(2S)-3-(4-ethylpiperazin-4-ium-1-yl)-2-hydroxy-propoxy]benzyl]-(2-pyrazol-1-ylethyl)ammonium Formula: C21H35N5O2+2 MolecularWeight: 389.5349

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC[NH+]1CCN(CC1)CC(COC2=CC=CC(=C2)C[NH2+]CCN3C=CC=N3)O

Isomeric SMILES

CC[NH+]1CCN(CC1)C[C@@H](COC2=CC=CC(=C2)C[NH2+]CCN3C=CC=N3)O

InChI

InChI=1S/C21H33N5O2/c1-2-24-11-13-25(14-12-24)17-20(27)18-28-21-6-3-5-19(15-21)16-22-8-10-26-9-4-7-23-26/h3-7,9,15,20,22,27H,2,8,10-14,16-18H2,1H3/p+2/t20-/m0/s1