1,3-benzodioxol-5-ylmethyl-[(2S)-3-[(3-ethoxycarbonyl-2-phenyl-1-benzofuran-5-yl)oxy]-2-oxidanyl-propyl]azanium

Systemtic Name: 1,3-benzodioxol-5-ylmethyl-[(2S)-3-[(3-ethoxycarbonyl-2-phenyl-1-benzofuran-5-yl)oxy]-2-oxidanyl-propyl]azanium Openeye Name: 1,3-benzodioxol-5-ylmethyl-[(2S)-3-(3-ethoxycarbonyl-2-phenyl-benzofuran-5-yl)oxy-2-hydroxy-propyl]ammonium CAS Name: 1,3-benzodioxol-5-ylmethyl-[(2S)-3-[(3-ethoxycarbonyl-2-phenyl-5-benzofuranyl)oxy]-2-hydroxypropyl]ammonium IUPAC Name: 1,3-benzodioxol-5-ylmethyl-[(2S)-3-[(3-ethoxycarbonyl-2-phenyl-1-benzofuran-5-yl)oxy]-2-hydroxypropyl]azanium Traditional Name: [(2S)-3-(3-carbethoxy-2-phenyl-benzofuran-5-yl)oxy-2-hydroxy-propyl]-piperonyl-ammonium Formula: C28H28NO7+ MolecularWeight: 490.52442

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(OC2=C1C=C(C=C2)OCC(C[NH2+]CC3=CC4=C(C=C3)OCO4)O)C5=CC=CC=C5

Isomeric SMILES

CCOC(=O)C1=C(OC2=C1C=C(C=C2)OC[C@H](C[NH2+]CC3=CC4=C(C=C3)OCO4)O)C5=CC=CC=C5

InChI

InChI=1S/C28H27NO7/c1-2-32-28(31)26-22-13-21(9-11-23(22)36-27(26)19-6-4-3-5-7-19)33-16-20(30)15-29-14-18-8-10-24-25(12-18)35-17-34-24/h3-13,20,29-30H,2,14-17H2,1H3/p+1/t20-/m0/s1