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

Systemtic Name: 3-(1,3-benzothiazol-2-yl)-8-[[bis(2-methylpropyl)azaniumyl]methyl]-2-ethoxycarbonyl-6-ethyl-4-oxidanylidene-chromen-7-olate Openeye Name: 3-(1,3-benzothiazol-2-yl)-8-[(diisobutylammonio)methyl]-2-ethoxycarbonyl-6-ethyl-4-oxo-chromen-7-olate CAS Name: 3-(1,3-benzothiazol-2-yl)-8-[[bis(2-methylpropyl)ammonio]methyl]-2-ethoxycarbonyl-6-ethyl-4-oxo-1-benzopyran-7-olate IUPAC Name: 3-(1,3-benzothiazol-2-yl)-8-[[bis(2-methylpropyl)azaniumyl]methyl]-2-ethoxycarbonyl-6-ethyl-4-oxochromen-7-olate Traditional Name: 3-(1,3-benzothiazol-2-yl)-2-carbethoxy-8-[(diisobutylammonio)methyl]-6-ethyl-4-keto-chromen-7-olate Formula: C30H36N2O5S MolecularWeight: 536.68224

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+](CC(C)C)CC(C)C)[O-]

Isomeric SMILES

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

InChI

InChI=1S/C30H36N2O5S/c1-7-19-13-20-26(34)24(29-31-22-11-9-10-12-23(22)38-29)28(30(35)36-8-2)37-27(20)21(25(19)33)16-32(14-17(3)4)15-18(5)6/h9-13,17-18,33H,7-8,14-16H2,1-6H3