8-(azepan-1-ium-1-ylmethyl)-3-(3,5-dimethylphenoxy)-2-methyl-7-oxidanyl-chromen-4-one

Systemtic Name: 8-(azepan-1-ium-1-ylmethyl)-3-(3,5-dimethylphenoxy)-2-methyl-7-oxidanyl-chromen-4-one Openeye Name: 8-(azepan-1-ium-1-ylmethyl)-3-(3,5-dimethylphenoxy)-7-hydroxy-2-methyl-chromen-4-one CAS Name: 8-(1-azepan-1-iumylmethyl)-3-(3,5-dimethylphenoxy)-7-hydroxy-2-methyl-1-benzopyran-4-one IUPAC Name: 8-(azepan-1-ium-1-ylmethyl)-3-(3,5-dimethylphenoxy)-7-hydroxy-2-methylchromen-4-one Traditional Name: 8-(azepan-1-ium-1-ylmethyl)-3-(3,5-dimethylphenoxy)-7-hydroxy-2-methyl-chromone Formula: C25H30NO4+ MolecularWeight: 408.51

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1)OC2=C(OC3=C(C2=O)C=CC(=C3C[NH+]4CCCCCC4)O)C)C

Isomeric SMILES

CC1=CC(=CC(=C1)OC2=C(OC3=C(C2=O)C=CC(=C3C[NH+]4CCCCCC4)O)C)C

InChI

InChI=1S/C25H29NO4/c1-16-12-17(2)14-19(13-16)30-24-18(3)29-25-20(23(24)28)8-9-22(27)21(25)15-26-10-6-4-5-7-11-26/h8-9,12-14,27H,4-7,10-11,15H2,1-3H3/p+1