(2S,3S)-1-(azepan-1-ium-1-yl)-3-(4-ethylphenyl)-2-phenyl-heptan-3-ol

Systemtic Name: (2S,3S)-1-(azepan-1-ium-1-yl)-3-(4-ethylphenyl)-2-phenyl-heptan-3-ol Openeye Name: (2S,3S)-1-(azepan-1-ium-1-yl)-3-(4-ethylphenyl)-2-phenyl-heptan-3-ol CAS Name: (2S,3S)-1-(1-azepan-1-iumyl)-3-(4-ethylphenyl)-2-phenyl-3-heptanol IUPAC Name: (2S,3S)-1-(azepan-1-ium-1-yl)-3-(4-ethylphenyl)-2-phenylheptan-3-ol Traditional Name: (2S,3S)-1-(azepan-1-ium-1-yl)-3-(4-ethylphenyl)-2-phenyl-heptan-3-ol Formula: C27H40NO+ MolecularWeight: 394.6126

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C27H39NO/c1-3-5-19-27(29,25-17-15-23(4-2)16-18-25)26(24-13-9-8-10-14-24)22-28-20-11-6-7-12-21-28/h8-10,13-18,26,29H,3-7,11-12,19-22H2,1-2H3/p+1/t26-,27-/m1/s1