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

Systemtic Name: 3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-ium-1-yl]propanoate Openeye Name: 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]propanoate IUPAC Name: 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]propionate Formula: C13H17F3N4O2 MolecularWeight: 318.29489

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Descriptors Computed from Structure

Canonical SMILES:

C1C[NH+](CCN(C1)C2=NC=CC(=N2)C(F)(F)F)CCC(=O)[O-]

Isomeric SMILES

C1C[NH+](CCN(C1)C2=NC=CC(=N2)C(F)(F)F)CCC(=O)[O-]

InChI

InChI=1S/C13H17F3N4O2/c14-13(15,16)10-2-4-17-12(18-10)20-6-1-5-19(8-9-20)7-3-11(21)22/h2,4H,1,3,5-9H2,(H,21,22)