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

Systemtic Name: 3-[[3-bromanyl-4-[(2-chlorophenyl)methoxy]-5-ethoxy-phenyl]methylazaniumyl]propyl-dimethyl-azanium Openeye Name: 3-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxy-phenyl]methylammonio]propyl-dimethyl-ammonium CAS Name: 3-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylammonio]propyl-dimethylammonium IUPAC Name: 3-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylazaniumyl]propyl-dimethylazanium Traditional Name: 3-[[3-bromo-4-(2-chlorobenzyl)oxy-5-ethoxy-benzyl]ammonio]propyl-dimethyl-ammonium Formula: C21H30BrClN2O2+2 MolecularWeight: 457.8321

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C(C(=CC(=C1)C[NH2+]CCC[NH+](C)C)Br)OCC2=CC=CC=C2Cl

Isomeric SMILES

CCOC1=C(C(=CC(=C1)C[NH2+]CCC[NH+](C)C)Br)OCC2=CC=CC=C2Cl

InChI

InChI=1S/C21H28BrClN2O2/c1-4-26-20-13-16(14-24-10-7-11-25(2)3)12-18(22)21(20)27-15-17-8-5-6-9-19(17)23/h5-6,8-9,12-13,24H,4,7,10-11,14-15H2,1-3H3/p+2