2-(3,4-dimethoxyphenyl)ethyl-[(2S)-3-(3-ethanoylphenoxy)-2-oxidanyl-propyl]azanium

Systemtic Name: 2-(3,4-dimethoxyphenyl)ethyl-[(2S)-3-(3-ethanoylphenoxy)-2-oxidanyl-propyl]azanium Openeye Name: [(2S)-3-(3-acetylphenoxy)-2-hydroxy-propyl]-[2-(3,4-dimethoxyphenyl)ethyl]ammonium CAS Name: [(2S)-3-(3-acetylphenoxy)-2-hydroxypropyl]-[2-(3,4-dimethoxyphenyl)ethyl]ammonium IUPAC Name: [(2S)-3-(3-acetylphenoxy)-2-hydroxypropyl]-[2-(3,4-dimethoxyphenyl)ethyl]azanium Traditional Name: [(2S)-3-(3-acetylphenoxy)-2-hydroxy-propyl]-homoveratryl-ammonium Formula: C21H28NO5+ MolecularWeight: 374.45072

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)C1=CC(=CC=C1)OCC(C[NH2+]CCC2=CC(=C(C=C2)OC)OC)O

Isomeric SMILES

CC(=O)C1=CC(=CC=C1)OC[C@H](C[NH2+]CCC2=CC(=C(C=C2)OC)OC)O

InChI

InChI=1S/C21H27NO5/c1-15(23)17-5-4-6-19(12-17)27-14-18(24)13-22-10-9-16-7-8-20(25-2)21(11-16)26-3/h4-8,11-12,18,22,24H,9-10,13-14H2,1-3H3/p+1/t18-/m0/s1