[(2S,3S)-3-(4-butoxyphenyl)-3-oxidanyl-2-phenyl-hexyl]-methyl-(phenylmethyl)azanium

Systemtic Name: [(2S,3S)-3-(4-butoxyphenyl)-3-oxidanyl-2-phenyl-hexyl]-methyl-(phenylmethyl)azanium Openeye Name: benzyl-[(2S,3S)-3-(4-butoxyphenyl)-3-hydroxy-2-phenyl-hexyl]-methyl-ammonium CAS Name: [(2S,3S)-3-(4-butoxyphenyl)-3-hydroxy-2-phenylhexyl]-methyl-(phenylmethyl)ammonium IUPAC Name: benzyl-[(2S,3S)-3-(4-butoxyphenyl)-3-hydroxy-2-phenylhexyl]-methylazanium Traditional Name: benzyl-[(2S,3S)-3-(4-butoxyphenyl)-3-hydroxy-2-phenyl-hexyl]-methyl-ammonium Formula: C30H40NO2+ MolecularWeight: 446.6441

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCOC1=CC=C(C=C1)C(CCC)(C(C[NH+](C)CC2=CC=CC=C2)C3=CC=CC=C3)O

Isomeric SMILES

CCCCOC1=CC=C(C=C1)[C@](CCC)([C@H](C[NH+](C)CC2=CC=CC=C2)C3=CC=CC=C3)O

InChI

InChI=1S/C30H39NO2/c1-4-6-22-33-28-19-17-27(18-20-28)30(32,21-5-2)29(26-15-11-8-12-16-26)24-31(3)23-25-13-9-7-10-14-25/h7-20,29,32H,4-6,21-24H2,1-3H3/p+1/t29-,30-/m1/s1