3-[[3-bromanyl-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylazaniumyl]propyl-dibutyl-azanium

Systemtic Name: 3-[[3-bromanyl-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylazaniumyl]propyl-dibutyl-azanium Openeye Name: 3-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylammonio]propyl-dibutyl-ammonium CAS Name: 3-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylammonio]propyl-dibutylammonium IUPAC Name: 3-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylazaniumyl]propyl-dibutylazanium Traditional Name: 3-[[3-bromo-5-ethoxy-4-(2-fluorobenzyl)oxy-benzyl]ammonio]propyl-dibutyl-ammonium Formula: C27H42BrFN2O2+2 MolecularWeight: 525.536983

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Descriptors Computed from Structure

Canonical SMILES:

CCCC[NH+](CCCC)CCC[NH2+]CC1=CC(=C(C(=C1)Br)OCC2=CC=CC=C2F)OCC

Isomeric SMILES

CCCC[NH+](CCCC)CCC[NH2+]CC1=CC(=C(C(=C1)Br)OCC2=CC=CC=C2F)OCC

InChI

InChI=1S/C27H40BrFN2O2/c1-4-7-15-31(16-8-5-2)17-11-14-30-20-22-18-24(28)27(26(19-22)32-6-3)33-21-23-12-9-10-13-25(23)29/h9-10,12-13,18-19,30H,4-8,11,14-17,20-21H2,1-3H3/p+2