(2R)-1-(3-methylphenoxy)-3-[4-[5-(trifluoromethyl)pyridin-2-yl]-1,4-diazepan-1-ium-1-yl]propan-2-ol

Systemtic Name: (2R)-1-(3-methylphenoxy)-3-[4-[5-(trifluoromethyl)pyridin-2-yl]-1,4-diazepan-1-ium-1-yl]propan-2-ol Openeye Name: (2R)-1-(3-methylphenoxy)-3-[4-[5-(trifluoromethyl)-2-pyridyl]-1,4-diazepan-1-ium-1-yl]propan-2-ol CAS Name: (2R)-1-(3-methylphenoxy)-3-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-ium-1-yl]-2-propanol IUPAC Name: (2R)-1-(3-methylphenoxy)-3-[4-[5-(trifluoromethyl)pyridin-2-yl]-1,4-diazepan-1-ium-1-yl]propan-2-ol Traditional Name: (2R)-1-(3-methylphenoxy)-3-[4-[5-(trifluoromethyl)-2-pyridyl]-1,4-diazepan-1-ium-1-yl]propan-2-ol Formula: C21H27F3N3O2+ MolecularWeight: 410.45319

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)OCC(C[NH+]2CCCN(CC2)C3=NC=C(C=C3)C(F)(F)F)O

Isomeric SMILES

CC1=CC(=CC=C1)OC[C@@H](C[NH+]2CCCN(CC2)C3=NC=C(C=C3)C(F)(F)F)O

InChI

InChI=1S/C21H26F3N3O2/c1-16-4-2-5-19(12-16)29-15-18(28)14-26-8-3-9-27(11-10-26)20-7-6-17(13-25-20)21(22,23)24/h2,4-7,12-13,18,28H,3,8-11,14-15H2,1H3/p+1/t18-/m1/s1