methyl 3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-ium-1-yl]propanoate

Systemtic Name: methyl 3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-ium-1-yl]propanoate Openeye Name: methyl 3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-ium-1-yl]propanoate CAS Name: 3-[4-[4-(trifluoromethyl)-2-pyrimidinyl]-1,4-diazepan-1-ium-1-yl]propanoic acid methyl ester IUPAC Name: methyl 3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-ium-1-yl]propanoate Traditional Name: 3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-ium-1-yl]propionic acid methyl ester Formula: C14H20F3N4O2+ MolecularWeight: 333.32941

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CC[NH+]1CCCN(CC1)C2=NC=CC(=N2)C(F)(F)F

Isomeric SMILES

COC(=O)CC[NH+]1CCCN(CC1)C2=NC=CC(=N2)C(F)(F)F

InChI

InChI=1S/C14H19F3N4O2/c1-23-12(22)4-8-20-6-2-7-21(10-9-20)13-18-5-3-11(19-13)14(15,16)17/h3,5H,2,4,6-10H2,1H3/p+1