[4-[(2R)-3-(azepan-1-ium-1-yl)-2-oxidanyl-propoxy]-3-methoxy-phenyl]methyl-(3-pyrazol-1-ylpropyl)azanium

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

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=CC(=C1)C[NH2+]CCCN2C=CC=N2)OCC(C[NH+]3CCCCCC3)O

Isomeric SMILES

COC1=C(C=CC(=C1)C[NH2+]CCCN2C=CC=N2)OC[C@@H](C[NH+]3CCCCCC3)O

InChI

InChI=1S/C23H36N4O3/c1-29-23-16-20(17-24-10-6-14-27-15-7-11-25-27)8-9-22(23)30-19-21(28)18-26-12-4-2-3-5-13-26/h7-9,11,15-16,21,24,28H,2-6,10,12-14,17-19H2,1H3/p+2/t21-/m1/s1