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

Systemtic Name: 8-(azepan-1-ium-1-ylmethyl)-3-(3,4-dimethoxyphenyl)-4-oxidanyl-5,6,8,8a-tetrahydrochromen-7-one Openeye Name: 8-(azepan-1-ium-1-ylmethyl)-3-(3,4-dimethoxyphenyl)-4-hydroxy-5,6,8,8a-tetrahydrochromen-7-one CAS Name: 8-(1-azepan-1-iumylmethyl)-3-(3,4-dimethoxyphenyl)-4-hydroxy-5,6,8,8a-tetrahydro-1-benzopyran-7-one IUPAC Name: 8-(azepan-1-ium-1-ylmethyl)-3-(3,4-dimethoxyphenyl)-4-hydroxy-5,6,8,8a-tetrahydrochromen-7-one Traditional Name: 8-(azepan-1-ium-1-ylmethyl)-3-(3,4-dimethoxyphenyl)-4-hydroxy-5,6,8,8a-tetrahydrochromen-7-one Formula: C24H32NO5+ MolecularWeight: 414.51458

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C2=COC3C(C(=O)CCC3=C2O)C[NH+]4CCCCCC4)OC

Isomeric SMILES

COC1=C(C=C(C=C1)C2=COC3C(C(=O)CCC3=C2O)C[NH+]4CCCCCC4)OC

InChI

InChI=1S/C24H31NO5/c1-28-21-10-7-16(13-22(21)29-2)19-15-30-24-17(23(19)27)8-9-20(26)18(24)14-25-11-5-3-4-6-12-25/h7,10,13,15,18,24,27H,3-6,8-9,11-12,14H2,1-2H3/p+1