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

Systemtic Name: 8-(azepan-1-ium-1-ylmethyl)-3-(3,5-dimethylphenoxy)-4-oxidanyl-5,6,8,8a-tetrahydrochromen-7-one Openeye Name: 8-(azepan-1-ium-1-ylmethyl)-3-(3,5-dimethylphenoxy)-4-hydroxy-5,6,8,8a-tetrahydrochromen-7-one CAS Name: 8-(1-azepan-1-iumylmethyl)-3-(3,5-dimethylphenoxy)-4-hydroxy-5,6,8,8a-tetrahydro-1-benzopyran-7-one IUPAC Name: 8-(azepan-1-ium-1-ylmethyl)-3-(3,5-dimethylphenoxy)-4-hydroxy-5,6,8,8a-tetrahydrochromen-7-one Traditional Name: 8-(azepan-1-ium-1-ylmethyl)-3-(3,5-dimethylphenoxy)-4-hydroxy-5,6,8,8a-tetrahydrochromen-7-one Formula: C24H32NO4+ MolecularWeight: 398.51518

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1)OC2=COC3C(C(=O)CCC3=C2O)C[NH+]4CCCCCC4)C

Isomeric SMILES

CC1=CC(=CC(=C1)OC2=COC3C(C(=O)CCC3=C2O)C[NH+]4CCCCCC4)C

InChI

InChI=1S/C24H31NO4/c1-16-11-17(2)13-18(12-16)29-22-15-28-24-19(23(22)27)7-8-21(26)20(24)14-25-9-5-3-4-6-10-25/h11-13,15,20,24,27H,3-10,14H2,1-2H3/p+1