1,3-benzodioxol-5-ylmethyl-[(2S)-2-oxidanyl-3-(2,3,6-trimethylphenoxy)propyl]azanium

Systemtic Name: 1,3-benzodioxol-5-ylmethyl-[(2S)-2-oxidanyl-3-(2,3,6-trimethylphenoxy)propyl]azanium Openeye Name: 1,3-benzodioxol-5-ylmethyl-[(2S)-2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]ammonium CAS Name: 1,3-benzodioxol-5-ylmethyl-[(2S)-2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]ammonium IUPAC Name: 1,3-benzodioxol-5-ylmethyl-[(2S)-2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]azanium Traditional Name: [(2S)-2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]-piperonyl-ammonium Formula: C20H26NO4+ MolecularWeight: 344.42474

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=C(C=C1)C)OCC(C[NH2+]CC2=CC3=C(C=C2)OCO3)O)C

Isomeric SMILES

CC1=C(C(=C(C=C1)C)OC[C@H](C[NH2+]CC2=CC3=C(C=C2)OCO3)O)C

InChI

InChI=1S/C20H25NO4/c1-13-4-5-14(2)20(15(13)3)23-11-17(22)10-21-9-16-6-7-18-19(8-16)25-12-24-18/h4-8,17,21-22H,9-12H2,1-3H3/p+1/t17-/m0/s1