azepan-1-ium; 8-(azepan-1-ylmethyl)-3-(3,5-dimethylphenoxy)-4-oxidanylidene-chromen-7-olate

Systemtic Name: azepan-1-ium; 8-(azepan-1-ylmethyl)-3-(3,5-dimethylphenoxy)-4-oxidanylidene-chromen-7-olate Openeye Name: azepan-1-ium; 8-(azepan-1-ylmethyl)-3-(3,5-dimethylphenoxy)-4-oxo-chromen-7-olate CAS Name: azepan-1-ium; 8-(1-azepanylmethyl)-3-(3,5-dimethylphenoxy)-4-oxo-1-benzopyran-7-olate IUPAC Name: azepan-1-ium; 8-(azepan-1-ylmethyl)-3-(3,5-dimethylphenoxy)-4-oxochromen-7-olate Traditional Name: azepan-1-ium; 8-(azepan-1-ylmethyl)-3-(3,5-dimethylphenoxy)-4-keto-chromen-7-olate Formula: C30H40N2O4 MolecularWeight: 492.6496

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1)OC2=COC3=C(C2=O)C=CC(=C3CN4CCCCCC4)[O-])C.C1CCC[NH2+]CC1

Isomeric SMILES

CC1=CC(=CC(=C1)OC2=COC3=C(C2=O)C=CC(=C3CN4CCCCCC4)[O-])C.C1CCC[NH2+]CC1

InChI

InChI=1S/C24H27NO4.C6H13N/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;1-2-4-6-7-5-3-1/h7-8,11-13,15,26H,3-6,9-10,14H2,1-2H3;7H,1-6H2