3-(1,3-benzothiazol-2-yl)-2-methyl-4-oxidanylidene-8-[(3,3,5-trimethyl-7-azoniabicyclo[3.2.1]octan-7-yl)methyl]chromen-7-olate

Systemtic Name: 3-(1,3-benzothiazol-2-yl)-2-methyl-4-oxidanylidene-8-[(3,3,5-trimethyl-7-azoniabicyclo[3.2.1]octan-7-yl)methyl]chromen-7-olate Openeye Name: 3-(1,3-benzothiazol-2-yl)-2-methyl-4-oxo-8-[(3,3,5-trimethyl-7-azoniabicyclo[3.2.1]octan-7-yl)methyl]chromen-7-olate CAS Name: 3-(1,3-benzothiazol-2-yl)-2-methyl-4-oxo-8-[(3,3,5-trimethyl-7-azoniabicyclo[3.2.1]octan-7-yl)methyl]-1-benzopyran-7-olate IUPAC Name: 3-(1,3-benzothiazol-2-yl)-2-methyl-4-oxo-8-[(3,3,5-trimethyl-7-azoniabicyclo[3.2.1]octan-7-yl)methyl]chromen-7-olate Traditional Name: 3-(1,3-benzothiazol-2-yl)-4-keto-2-methyl-8-[(3,3,5-trimethyl-7-azoniabicyclo[3.2.1]octan-7-yl)methyl]chromen-7-olate Formula: C28H30N2O3S MolecularWeight: 474.6144

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=O)C2=C(O1)C(=C(C=C2)[O-])C[NH+]3CC4(CC3CC(C4)(C)C)C)C5=NC6=CC=CC=C6S5

Isomeric SMILES

CC1=C(C(=O)C2=C(O1)C(=C(C=C2)[O-])C[NH+]3CC4(CC3CC(C4)(C)C)C)C5=NC6=CC=CC=C6S5

InChI

InChI=1S/C28H30N2O3S/c1-16-23(26-29-20-7-5-6-8-22(20)34-26)24(32)18-9-10-21(31)19(25(18)33-16)13-30-15-28(4)12-17(30)11-27(2,3)14-28/h5-10,17,31H,11-15H2,1-4H3