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

Systemtic Name: 8-(azepan-1-ium-1-ylmethyl)-3-(4-chlorophenyl)-4-oxidanyl-5,6,8,8a-tetrahydrochromen-7-one Openeye Name: 8-(azepan-1-ium-1-ylmethyl)-3-(4-chlorophenyl)-4-hydroxy-5,6,8,8a-tetrahydrochromen-7-one CAS Name: 8-(1-azepan-1-iumylmethyl)-3-(4-chlorophenyl)-4-hydroxy-5,6,8,8a-tetrahydro-1-benzopyran-7-one IUPAC Name: 8-(azepan-1-ium-1-ylmethyl)-3-(4-chlorophenyl)-4-hydroxy-5,6,8,8a-tetrahydrochromen-7-one Traditional Name: 8-(azepan-1-ium-1-ylmethyl)-3-(4-chlorophenyl)-4-hydroxy-5,6,8,8a-tetrahydrochromen-7-one Formula: C22H27ClNO3+ MolecularWeight: 388.90768

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC[NH+](CC1)CC2C3C(=C(C(=CO3)C4=CC=C(C=C4)Cl)O)CCC2=O

Isomeric SMILES

C1CCC[NH+](CC1)CC2C3C(=C(C(=CO3)C4=CC=C(C=C4)Cl)O)CCC2=O

InChI

InChI=1S/C22H26ClNO3/c23-16-7-5-15(6-8-16)19-14-27-22-17(21(19)26)9-10-20(25)18(22)13-24-11-3-1-2-4-12-24/h5-8,14,18,22,26H,1-4,9-13H2/p+1