1,3-benzodioxol-5-ylmethyl-[(3S)-3-(4-fluorophenyl)-3-(4-propan-2-yloxyphenyl)propyl]azanium

Systemtic Name: 1,3-benzodioxol-5-ylmethyl-[(3S)-3-(4-fluorophenyl)-3-(4-propan-2-yloxyphenyl)propyl]azanium Openeye Name: 1,3-benzodioxol-5-ylmethyl-[(3S)-3-(4-fluorophenyl)-3-(4-isopropoxyphenyl)propyl]ammonium CAS Name: 1,3-benzodioxol-5-ylmethyl-[(3S)-3-(4-fluorophenyl)-3-(4-propan-2-yloxyphenyl)propyl]ammonium IUPAC Name: 1,3-benzodioxol-5-ylmethyl-[(3S)-3-(4-fluorophenyl)-3-(4-propan-2-yloxyphenyl)propyl]azanium Traditional Name: [(3S)-3-(4-fluorophenyl)-3-(4-isopropoxyphenyl)propyl]-piperonyl-ammonium Formula: C26H29FNO3+ MolecularWeight: 422.511763

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)OC1=CC=C(C=C1)C(CC[NH2+]CC2=CC3=C(C=C2)OCO3)C4=CC=C(C=C4)F

Isomeric SMILES

CC(C)OC1=CC=C(C=C1)[C@H](CC[NH2+]CC2=CC3=C(C=C2)OCO3)C4=CC=C(C=C4)F

InChI

InChI=1S/C26H28FNO3/c1-18(2)31-23-10-6-21(7-11-23)24(20-4-8-22(27)9-5-20)13-14-28-16-19-3-12-25-26(15-19)30-17-29-25/h3-12,15,18,24,28H,13-14,16-17H2,1-2H3/p+1/t24-/m1/s1