tert-butyl-[(2S)-3-(3-methyl-4-nitro-phenoxy)-2-oxidanyl-propyl]-(phenylmethyl)azanium

Systemtic Name: tert-butyl-[(2S)-3-(3-methyl-4-nitro-phenoxy)-2-oxidanyl-propyl]-(phenylmethyl)azanium Openeye Name: benzyl-tert-butyl-[(2S)-2-hydroxy-3-(3-methyl-4-nitro-phenoxy)propyl]ammonium CAS Name: tert-butyl-[(2S)-2-hydroxy-3-(3-methyl-4-nitrophenoxy)propyl]-(phenylmethyl)ammonium IUPAC Name: benzyl-tert-butyl-[(2S)-2-hydroxy-3-(3-methyl-4-nitrophenoxy)propyl]azanium Traditional Name: benzyl-tert-butyl-[(2S)-2-hydroxy-3-(3-methyl-4-nitro-phenoxy)propyl]ammonium Formula: C21H29N2O4+ MolecularWeight: 373.46596

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)OCC(C[NH+](CC2=CC=CC=C2)C(C)(C)C)O)[N+](=O)[O-]

Isomeric SMILES

CC1=C(C=CC(=C1)OC[C@H](C[NH+](CC2=CC=CC=C2)C(C)(C)C)O)[N+](=O)[O-]

InChI

InChI=1S/C21H28N2O4/c1-16-12-19(10-11-20(16)23(25)26)27-15-18(24)14-22(21(2,3)4)13-17-8-6-5-7-9-17/h5-12,18,24H,13-15H2,1-4H3/p+1/t18-/m0/s1