3-(1,3-benzothiazol-2-yl)-8-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]-2-methyl-4-oxidanylidene-6-propyl-chromen-7-olate

Systemtic Name: 3-(1,3-benzothiazol-2-yl)-8-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]-2-methyl-4-oxidanylidene-6-propyl-chromen-7-olate Openeye Name: 3-(1,3-benzothiazol-2-yl)-8-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]-2-methyl-4-oxo-6-propyl-chromen-7-olate CAS Name: 3-(1,3-benzothiazol-2-yl)-8-[[4-(2-hydroxyethyl)-1-piperazin-1-iumyl]methyl]-2-methyl-4-oxo-6-propyl-1-benzopyran-7-olate IUPAC Name: 3-(1,3-benzothiazol-2-yl)-8-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]-2-methyl-4-oxo-6-propylchromen-7-olate Traditional Name: 3-(1,3-benzothiazol-2-yl)-8-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]-4-keto-2-methyl-6-propyl-chromen-7-olate Formula: C27H31N3O4S MolecularWeight: 493.61774

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Descriptors Computed from Structure

Canonical SMILES:

CCCC1=C(C(=C2C(=C1)C(=O)C(=C(O2)C)C3=NC4=CC=CC=C4S3)C[NH+]5CCN(CC5)CCO)[O-]

Isomeric SMILES

CCCC1=C(C(=C2C(=C1)C(=O)C(=C(O2)C)C3=NC4=CC=CC=C4S3)C[NH+]5CCN(CC5)CCO)[O-]

InChI

InChI=1S/C27H31N3O4S/c1-3-6-18-15-19-25(33)23(27-28-21-7-4-5-8-22(21)35-27)17(2)34-26(19)20(24(18)32)16-30-11-9-29(10-12-30)13-14-31/h4-5,7-8,15,31-32H,3,6,9-14,16H2,1-2H3