(2S,3S)-1-(azepan-1-ium-1-yl)-3-(4-butoxyphenyl)-2-phenyl-pentan-3-ol

Systemtic Name: (2S,3S)-1-(azepan-1-ium-1-yl)-3-(4-butoxyphenyl)-2-phenyl-pentan-3-ol Openeye Name: (2S,3S)-1-(azepan-1-ium-1-yl)-3-(4-butoxyphenyl)-2-phenyl-pentan-3-ol CAS Name: (2S,3S)-1-(1-azepan-1-iumyl)-3-(4-butoxyphenyl)-2-phenyl-3-pentanol IUPAC Name: (2S,3S)-1-(azepan-1-ium-1-yl)-3-(4-butoxyphenyl)-2-phenylpentan-3-ol Traditional Name: (2S,3S)-1-(azepan-1-ium-1-yl)-3-(4-butoxyphenyl)-2-phenyl-pentan-3-ol Formula: C27H40NO2+ MolecularWeight: 410.612

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC1=CC=C(C=C1)C(CC)(C(C[NH+]2CCCCCC2)C3=CC=CC=C3)O

Isomeric SMILES

CCCCOC1=CC=C(C=C1)[C@](CC)([C@H](C[NH+]2CCCCCC2)C3=CC=CC=C3)O

InChI

InChI=1S/C27H39NO2/c1-3-5-21-30-25-17-15-24(16-18-25)27(29,4-2)26(23-13-9-8-10-14-23)22-28-19-11-6-7-12-20-28/h8-10,13-18,26,29H,3-7,11-12,19-22H2,1-2H3/p+1/t26-,27-/m1/s1