8-(azepan-1-ium-1-ylmethyl)-3-(1,3-benzothiazol-2-yl)-2-ethyl-7-oxidanyl-chromen-4-one

Systemtic Name: 8-(azepan-1-ium-1-ylmethyl)-3-(1,3-benzothiazol-2-yl)-2-ethyl-7-oxidanyl-chromen-4-one Openeye Name: 8-(azepan-1-ium-1-ylmethyl)-3-(1,3-benzothiazol-2-yl)-2-ethyl-7-hydroxy-chromen-4-one CAS Name: 8-(1-azepan-1-iumylmethyl)-3-(1,3-benzothiazol-2-yl)-2-ethyl-7-hydroxy-1-benzopyran-4-one IUPAC Name: 8-(azepan-1-ium-1-ylmethyl)-3-(1,3-benzothiazol-2-yl)-2-ethyl-7-hydroxychromen-4-one Traditional Name: 8-(azepan-1-ium-1-ylmethyl)-3-(1,3-benzothiazol-2-yl)-2-ethyl-7-hydroxy-chromone Formula: C25H27N2O3S+ MolecularWeight: 435.55848

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=C(C(=O)C2=C(O1)C(=C(C=C2)O)C[NH+]3CCCCCC3)C4=NC5=CC=CC=C5S4

Isomeric SMILES

CCC1=C(C(=O)C2=C(O1)C(=C(C=C2)O)C[NH+]3CCCCCC3)C4=NC5=CC=CC=C5S4

InChI

InChI=1S/C25H26N2O3S/c1-2-20-22(25-26-18-9-5-6-10-21(18)31-25)23(29)16-11-12-19(28)17(24(16)30-20)15-27-13-7-3-4-8-14-27/h5-6,9-12,28H,2-4,7-8,13-15H2,1H3/p+1