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

Systemtic Name: 3-imidazol-1-ylpropyl-[[3-methoxy-4-[(2S)-2-oxidanyl-3-thiomorpholin-4-ium-4-yl-propoxy]phenyl]methyl]azanium Openeye Name: [4-[(2S)-2-hydroxy-3-thiomorpholin-4-ium-4-yl-propoxy]-3-methoxy-phenyl]methyl-(3-imidazol-1-ylpropyl)ammonium CAS Name: [4-[(2S)-2-hydroxy-3-(4-thiomorpholin-4-iumyl)propoxy]-3-methoxyphenyl]methyl-[3-(1-imidazolyl)propyl]ammonium IUPAC Name: [4-[(2S)-2-hydroxy-3-thiomorpholin-4-ium-4-ylpropoxy]-3-methoxyphenyl]methyl-(3-imidazol-1-ylpropyl)azanium Traditional Name: [4-[(2S)-2-hydroxy-3-thiomorpholin-4-ium-4-yl-propoxy]-3-methoxy-benzyl]-(3-imidazol-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=CN=C2)OCC(C[NH+]3CCSCC3)O

Isomeric SMILES

COC1=C(C=CC(=C1)C[NH2+]CCCN2C=CN=C2)OC[C@H](C[NH+]3CCSCC3)O

InChI

InChI=1S/C21H32N4O3S/c1-27-21-13-18(14-22-5-2-7-25-8-6-23-17-25)3-4-20(21)28-16-19(26)15-24-9-11-29-12-10-24/h3-4,6,8,13,17,19,22,26H,2,5,7,9-12,14-16H2,1H3/p+2/t19-/m0/s1