(2S,3S)-1-(azepan-1-ium-1-yl)-3-(4-ethylphenyl)-6-methyl-2-phenyl-heptan-3-ol

Systemtic Name: (2S,3S)-1-(azepan-1-ium-1-yl)-3-(4-ethylphenyl)-6-methyl-2-phenyl-heptan-3-ol Openeye Name: (2S,3S)-1-(azepan-1-ium-1-yl)-3-(4-ethylphenyl)-6-methyl-2-phenyl-heptan-3-ol CAS Name: (2S,3S)-1-(1-azepan-1-iumyl)-3-(4-ethylphenyl)-6-methyl-2-phenyl-3-heptanol IUPAC Name: (2S,3S)-1-(azepan-1-ium-1-yl)-3-(4-ethylphenyl)-6-methyl-2-phenylheptan-3-ol Traditional Name: (2S,3S)-1-(azepan-1-ium-1-yl)-3-(4-ethylphenyl)-6-methyl-2-phenyl-heptan-3-ol Formula: C28H42NO+ MolecularWeight: 408.63918

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC=C(C=C1)C(CCC(C)C)(C(C[NH+]2CCCCCC2)C3=CC=CC=C3)O

Isomeric SMILES

CCC1=CC=C(C=C1)[C@](CCC(C)C)([C@H](C[NH+]2CCCCCC2)C3=CC=CC=C3)O

InChI

InChI=1S/C28H41NO/c1-4-24-14-16-26(17-15-24)28(30,19-18-23(2)3)27(25-12-8-7-9-13-25)22-29-20-10-5-6-11-21-29/h7-9,12-17,23,27,30H,4-6,10-11,18-22H2,1-3H3/p+1/t27-,28-/m1/s1