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

Systemtic Name: [(2S,3S)-3-(4-butoxyphenyl)-3-oxidanyl-2-phenyl-heptyl]-methyl-(phenylmethyl)azanium Openeye Name: benzyl-[(2S,3S)-3-(4-butoxyphenyl)-3-hydroxy-2-phenyl-heptyl]-methyl-ammonium CAS Name: [(2S,3S)-3-(4-butoxyphenyl)-3-hydroxy-2-phenylheptyl]-methyl-(phenylmethyl)ammonium IUPAC Name: benzyl-[(2S,3S)-3-(4-butoxyphenyl)-3-hydroxy-2-phenylheptyl]-methylazanium Traditional Name: benzyl-[(2S,3S)-3-(4-butoxyphenyl)-3-hydroxy-2-phenyl-heptyl]-methyl-ammonium Formula: C31H42NO2+ MolecularWeight: 460.67068

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(C1=CC=C(C=C1)OCCCC)(C(C[NH+](C)CC2=CC=CC=C2)C3=CC=CC=C3)O

Isomeric SMILES

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

InChI

InChI=1S/C31H41NO2/c1-4-6-22-31(33,28-18-20-29(21-19-28)34-23-7-5-2)30(27-16-12-9-13-17-27)25-32(3)24-26-14-10-8-11-15-26/h8-21,30,33H,4-7,22-25H2,1-3H3/p+1/t30-,31-/m1/s1