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

Systemtic Name: [3-[(2S)-3-(azocan-1-ium-1-yl)-2-oxidanyl-propoxy]-4-methoxy-phenyl]methyl-ethyl-(2-pyrazol-1-ylethyl)azanium Openeye Name: [3-[(2S)-3-(azocan-1-ium-1-yl)-2-hydroxy-propoxy]-4-methoxy-phenyl]methyl-ethyl-(2-pyrazol-1-ylethyl)ammonium CAS Name: [3-[(2S)-3-(1-azocan-1-iumyl)-2-hydroxypropoxy]-4-methoxyphenyl]methyl-ethyl-[2-(1-pyrazolyl)ethyl]ammonium IUPAC Name: [3-[(2S)-3-(azocan-1-ium-1-yl)-2-hydroxypropoxy]-4-methoxyphenyl]methyl-ethyl-(2-pyrazol-1-ylethyl)azanium Traditional Name: [3-[(2S)-3-(azocan-1-ium-1-yl)-2-hydroxy-propoxy]-4-methoxy-benzyl]-ethyl-(2-pyrazol-1-ylethyl)ammonium Formula: C25H42N4O3+2 MolecularWeight: 446.62598

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Descriptors Computed from Structure

Canonical SMILES:

CC[NH+](CCN1C=CC=N1)CC2=CC(=C(C=C2)OC)OCC(C[NH+]3CCCCCCC3)O

Isomeric SMILES

CC[NH+](CCN1C=CC=N1)CC2=CC(=C(C=C2)OC)OC[C@H](C[NH+]3CCCCCCC3)O

InChI

InChI=1S/C25H40N4O3/c1-3-27(16-17-29-15-9-12-26-29)19-22-10-11-24(31-2)25(18-22)32-21-23(30)20-28-13-7-5-4-6-8-14-28/h9-12,15,18,23,30H,3-8,13-14,16-17,19-21H2,1-2H3/p+2/t23-/m0/s1