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

Systemtic Name: 8-(azepan-1-ium-1-ylmethyl)-3-(1,3-benzothiazol-2-yl)-2-ethoxycarbonyl-6-ethyl-4-oxidanylidene-chromen-7-olate Openeye Name: 8-(azepan-1-ium-1-ylmethyl)-3-(1,3-benzothiazol-2-yl)-2-ethoxycarbonyl-6-ethyl-4-oxo-chromen-7-olate CAS Name: 8-(1-azepan-1-iumylmethyl)-3-(1,3-benzothiazol-2-yl)-2-ethoxycarbonyl-6-ethyl-4-oxo-1-benzopyran-7-olate IUPAC Name: 8-(azepan-1-ium-1-ylmethyl)-3-(1,3-benzothiazol-2-yl)-2-ethoxycarbonyl-6-ethyl-4-oxochromen-7-olate Traditional Name: 8-(azepan-1-ium-1-ylmethyl)-3-(1,3-benzothiazol-2-yl)-2-carbethoxy-6-ethyl-4-keto-chromen-7-olate Formula: C28H30N2O5S MolecularWeight: 506.6132

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC1=C(C(=C2C(=C1)C(=O)C(=C(O2)C(=O)OCC)C3=NC4=CC=CC=C4S3)C[NH+]5CCCCCC5)[O-]

Isomeric SMILES

CCC1=C(C(=C2C(=C1)C(=O)C(=C(O2)C(=O)OCC)C3=NC4=CC=CC=C4S3)C[NH+]5CCCCCC5)[O-]

InChI

InChI=1S/C28H30N2O5S/c1-3-17-15-18-24(32)22(27-29-20-11-7-8-12-21(20)36-27)26(28(33)34-4-2)35-25(18)19(23(17)31)16-30-13-9-5-6-10-14-30/h7-8,11-12,15,31H,3-6,9-10,13-14,16H2,1-2H3