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

Systemtic Name: (2S,3S)-1-(azepan-1-ium-1-yl)-3-(4-butoxyphenyl)-6-methyl-2-phenyl-heptan-3-ol Openeye Name: (2S,3S)-1-(azepan-1-ium-1-yl)-3-(4-butoxyphenyl)-6-methyl-2-phenyl-heptan-3-ol CAS Name: (2S,3S)-1-(1-azepan-1-iumyl)-3-(4-butoxyphenyl)-6-methyl-2-phenyl-3-heptanol IUPAC Name: (2S,3S)-1-(azepan-1-ium-1-yl)-3-(4-butoxyphenyl)-6-methyl-2-phenylheptan-3-ol Traditional Name: (2S,3S)-1-(azepan-1-ium-1-yl)-3-(4-butoxyphenyl)-6-methyl-2-phenyl-heptan-3-ol Formula: C30H46NO2+ MolecularWeight: 452.69174

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C30H45NO2/c1-4-5-23-33-28-17-15-27(16-18-28)30(32,20-19-25(2)3)29(26-13-9-8-10-14-26)24-31-21-11-6-7-12-22-31/h8-10,13-18,25,29,32H,4-7,11-12,19-24H2,1-3H3/p+1/t29-,30-/m1/s1