3-(1,3-benzothiazol-2-yl)-2-ethoxycarbonyl-6-ethyl-8-[(3-methylpiperidin-1-ium-1-yl)methyl]-4-oxidanylidene-chromen-7-olate

Systemtic Name: 3-(1,3-benzothiazol-2-yl)-2-ethoxycarbonyl-6-ethyl-8-[(3-methylpiperidin-1-ium-1-yl)methyl]-4-oxidanylidene-chromen-7-olate Openeye Name: 3-(1,3-benzothiazol-2-yl)-2-ethoxycarbonyl-6-ethyl-8-[(3-methylpiperidin-1-ium-1-yl)methyl]-4-oxo-chromen-7-olate CAS Name: 3-(1,3-benzothiazol-2-yl)-2-ethoxycarbonyl-6-ethyl-8-[(3-methyl-1-piperidin-1-iumyl)methyl]-4-oxo-1-benzopyran-7-olate IUPAC Name: 3-(1,3-benzothiazol-2-yl)-2-ethoxycarbonyl-6-ethyl-8-[(3-methylpiperidin-1-ium-1-yl)methyl]-4-oxochromen-7-olate Traditional Name: 3-(1,3-benzothiazol-2-yl)-2-carbethoxy-6-ethyl-4-keto-8-[(3-methylpiperidin-1-ium-1-yl)methyl]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+]5CCCC(C5)C)[O-]

Isomeric SMILES

CCC1=C(C(=C2C(=C1)C(=O)C(=C(O2)C(=O)OCC)C3=NC4=CC=CC=C4S3)C[NH+]5CCCC(C5)C)[O-]

InChI

InChI=1S/C28H30N2O5S/c1-4-17-13-18-24(32)22(27-29-20-10-6-7-11-21(20)36-27)26(28(33)34-5-2)35-25(18)19(23(17)31)15-30-12-8-9-16(3)14-30/h6-7,10-11,13,16,31H,4-5,8-9,12,14-15H2,1-3H3