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

Systemtic Name: 8-(azepan-1-ium-1-ylmethyl)-3-(1,3-benzothiazol-2-yl)-2-ethoxycarbonyl-4-oxidanylidene-chromen-7-olate Openeye Name: 8-(azepan-1-ium-1-ylmethyl)-3-(1,3-benzothiazol-2-yl)-2-ethoxycarbonyl-4-oxo-chromen-7-olate CAS Name: 8-(1-azepan-1-iumylmethyl)-3-(1,3-benzothiazol-2-yl)-2-ethoxycarbonyl-4-oxo-1-benzopyran-7-olate IUPAC Name: 8-(azepan-1-ium-1-ylmethyl)-3-(1,3-benzothiazol-2-yl)-2-ethoxycarbonyl-4-oxochromen-7-olate Traditional Name: 8-(azepan-1-ium-1-ylmethyl)-3-(1,3-benzothiazol-2-yl)-2-carbethoxy-4-keto-chromen-7-olate Formula: C26H26N2O5S MolecularWeight: 478.56004

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(C(=O)C2=C(O1)C(=C(C=C2)[O-])C[NH+]3CCCCCC3)C4=NC5=CC=CC=C5S4

Isomeric SMILES

CCOC(=O)C1=C(C(=O)C2=C(O1)C(=C(C=C2)[O-])C[NH+]3CCCCCC3)C4=NC5=CC=CC=C5S4

InChI

InChI=1S/C26H26N2O5S/c1-2-32-26(31)24-21(25-27-18-9-5-6-10-20(18)34-25)22(30)16-11-12-19(29)17(23(16)33-24)15-28-13-7-3-4-8-14-28/h5-6,9-12,29H,2-4,7-8,13-15H2,1H3