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

Systemtic Name: [3-methoxy-4-[(2R)-2-oxidanyl-3-thiomorpholin-4-ium-4-yl-propoxy]phenyl]methyl-(3-pyrazol-1-ylpropyl)azanium Openeye Name: [4-[(2R)-2-hydroxy-3-thiomorpholin-4-ium-4-yl-propoxy]-3-methoxy-phenyl]methyl-(3-pyrazol-1-ylpropyl)ammonium CAS Name: [4-[(2R)-2-hydroxy-3-(4-thiomorpholin-4-iumyl)propoxy]-3-methoxyphenyl]methyl-[3-(1-pyrazolyl)propyl]ammonium IUPAC Name: [4-[(2R)-2-hydroxy-3-thiomorpholin-4-ium-4-ylpropoxy]-3-methoxyphenyl]methyl-(3-pyrazol-1-ylpropyl)azanium Traditional Name: [4-[(2R)-2-hydroxy-3-thiomorpholin-4-ium-4-yl-propoxy]-3-methoxy-benzyl]-(3-pyrazol-1-ylpropyl)ammonium Formula: C21H34N4O3S+2 MolecularWeight: 422.58466

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=CC(=C1)C[NH2+]CCCN2C=CC=N2)OCC(C[NH+]3CCSCC3)O

Isomeric SMILES

COC1=C(C=CC(=C1)C[NH2+]CCCN2C=CC=N2)OC[C@@H](C[NH+]3CCSCC3)O

InChI

InChI=1S/C21H32N4O3S/c1-27-21-14-18(15-22-6-2-8-25-9-3-7-23-25)4-5-20(21)28-17-19(26)16-24-10-12-29-13-11-24/h3-5,7,9,14,19,22,26H,2,6,8,10-13,15-17H2,1H3/p+2/t19-/m1/s1