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

Systemtic Name: [3-[(2S)-3-(azocan-1-ium-1-yl)-2-oxidanyl-propoxy]-4-methoxy-phenyl]methyl-(2-pyrazol-1-ylethyl)azanium Openeye Name: [3-[(2S)-3-(azocan-1-ium-1-yl)-2-hydroxy-propoxy]-4-methoxy-phenyl]methyl-(2-pyrazol-1-ylethyl)ammonium CAS Name: [3-[(2S)-3-(1-azocan-1-iumyl)-2-hydroxypropoxy]-4-methoxyphenyl]methyl-[2-(1-pyrazolyl)ethyl]ammonium IUPAC Name: [3-[(2S)-3-(azocan-1-ium-1-yl)-2-hydroxypropoxy]-4-methoxyphenyl]methyl-(2-pyrazol-1-ylethyl)azanium Traditional Name: [3-[(2S)-3-(azocan-1-ium-1-yl)-2-hydroxy-propoxy]-4-methoxy-benzyl]-(2-pyrazol-1-ylethyl)ammonium Formula: C23H38N4O3+2 MolecularWeight: 418.57282

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C[NH2+]CCN2C=CC=N2)OCC(C[NH+]3CCCCCCC3)O

Isomeric SMILES

COC1=C(C=C(C=C1)C[NH2+]CCN2C=CC=N2)OC[C@H](C[NH+]3CCCCCCC3)O

InChI

InChI=1S/C23H36N4O3/c1-29-22-9-8-20(17-24-11-15-27-14-7-10-25-27)16-23(22)30-19-21(28)18-26-12-5-3-2-4-6-13-26/h7-10,14,16,21,24,28H,2-6,11-13,15,17-19H2,1H3/p+2/t21-/m0/s1