8-(azepan-1-ium-1-ylmethyl)-4-oxidanyl-3-phenyl-2-(trifluoromethyl)-5,6,8,8a-tetrahydrochromen-7-one

Systemtic Name: 8-(azepan-1-ium-1-ylmethyl)-4-oxidanyl-3-phenyl-2-(trifluoromethyl)-5,6,8,8a-tetrahydrochromen-7-one Openeye Name: 8-(azepan-1-ium-1-ylmethyl)-4-hydroxy-3-phenyl-2-(trifluoromethyl)-5,6,8,8a-tetrahydrochromen-7-one CAS Name: 8-(1-azepan-1-iumylmethyl)-4-hydroxy-3-phenyl-2-(trifluoromethyl)-5,6,8,8a-tetrahydro-1-benzopyran-7-one IUPAC Name: 8-(azepan-1-ium-1-ylmethyl)-4-hydroxy-3-phenyl-2-(trifluoromethyl)-5,6,8,8a-tetrahydrochromen-7-one Traditional Name: 8-(azepan-1-ium-1-ylmethyl)-4-hydroxy-3-phenyl-2-(trifluoromethyl)-5,6,8,8a-tetrahydrochromen-7-one Formula: C23H27F3NO3+ MolecularWeight: 422.46059

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC[NH+](CC1)CC2C3C(=C(C(=C(O3)C(F)(F)F)C4=CC=CC=C4)O)CCC2=O

Isomeric SMILES

C1CCC[NH+](CC1)CC2C3C(=C(C(=C(O3)C(F)(F)F)C4=CC=CC=C4)O)CCC2=O

InChI

InChI=1S/C23H26F3NO3/c24-23(25,26)22-19(15-8-4-3-5-9-15)20(29)16-10-11-18(28)17(21(16)30-22)14-27-12-6-1-2-7-13-27/h3-5,8-9,17,21,29H,1-2,6-7,10-14H2/p+1