4-[[4-[3-chloranyl-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]methyl]-7-methoxy-chromen-2-one

Systemtic Name: 4-[[4-[3-chloranyl-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]methyl]-7-methoxy-chromen-2-one Openeye Name: 4-[[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]methyl]-7-methoxy-chromen-2-one CAS Name: 4-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridin-1-iumyl]-1-piperazin-1-iumyl]methyl]-7-methoxy-1-benzopyran-2-one IUPAC Name: 4-[[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]methyl]-7-methoxychromen-2-one Traditional Name: 4-[[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]methyl]-7-methoxy-coumarin Formula: C21H21ClF3N3O3+2 MolecularWeight: 455.85795

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC2=C(C=C1)C(=CC(=O)O2)C[NH+]3CCN(CC3)C4=C(C=C(C=[NH+]4)C(F)(F)F)Cl

Isomeric SMILES

COC1=CC2=C(C=C1)C(=CC(=O)O2)C[NH+]3CCN(CC3)C4=C(C=C(C=[NH+]4)C(F)(F)F)Cl

InChI

InChI=1S/C21H19ClF3N3O3/c1-30-15-2-3-16-13(8-19(29)31-18(16)10-15)12-27-4-6-28(7-5-27)20-17(22)9-14(11-26-20)21(23,24)25/h2-3,8-11H,4-7,12H2,1H3/p+2