8-(azepan-1-ium-1-ylmethyl)-3-(1,3-benzothiazol-2-yl)-6-ethyl-4-oxidanylidene-chromen-7-olate

Systemtic Name: 8-(azepan-1-ium-1-ylmethyl)-3-(1,3-benzothiazol-2-yl)-6-ethyl-4-oxidanylidene-chromen-7-olate Openeye Name: 8-(azepan-1-ium-1-ylmethyl)-3-(1,3-benzothiazol-2-yl)-6-ethyl-4-oxo-chromen-7-olate CAS Name: 8-(1-azepan-1-iumylmethyl)-3-(1,3-benzothiazol-2-yl)-6-ethyl-4-oxo-1-benzopyran-7-olate IUPAC Name: 8-(azepan-1-ium-1-ylmethyl)-3-(1,3-benzothiazol-2-yl)-6-ethyl-4-oxochromen-7-olate Traditional Name: 8-(azepan-1-ium-1-ylmethyl)-3-(1,3-benzothiazol-2-yl)-6-ethyl-4-keto-chromen-7-olate Formula: C25H26N2O3S MolecularWeight: 434.55054

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=C(C(=C2C(=C1)C(=O)C(=CO2)C3=NC4=CC=CC=C4S3)C[NH+]5CCCCCC5)[O-]

Isomeric SMILES

CCC1=C(C(=C2C(=C1)C(=O)C(=CO2)C3=NC4=CC=CC=C4S3)C[NH+]5CCCCCC5)[O-]

InChI

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