1-(3,3-dimethyl-2-oxidanylidene-butyl)-3-methyl-2-propyl-[1]benzothiolo[2,3-d]pyrimidin-1-ium-4-one bromide

Systemtic Name: 1-(3,3-dimethyl-2-oxidanylidene-butyl)-3-methyl-2-propyl-[1]benzothiolo[2,3-d]pyrimidin-1-ium-4-one bromide Openeye Name: 1-(3,3-dimethyl-2-oxo-butyl)-3-methyl-2-propyl-benzothiopheno[2,3-d]pyrimidin-1-ium-4-one bromide CAS Name: 1-(3,3-dimethyl-2-oxobutyl)-3-methyl-2-propyl-[1]benzothiolo[2,3-d]pyrimidin-1-ium-4-one bromide IUPAC Name: 1-(3,3-dimethyl-2-oxobutyl)-3-methyl-2-propyl-[1]benzothiolo[2,3-d]pyrimidin-1-ium-4-one bromide Traditional Name: 1-(2-keto-3,3-dimethyl-butyl)-3-methyl-2-propyl-benzothiopheno[2,3-d]pyrimidin-1-ium-4-one bromide Formula: C20H25BrN2O2S MolecularWeight: 437.3937

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Descriptors Computed from Structure

Canonical SMILES:

CCCC1=[N+](C2=C(C3=CC=CC=C3S2)C(=O)N1C)CC(=O)C(C)(C)C.[Br-]

Isomeric SMILES

CCCC1=[N+](C2=C(C3=CC=CC=C3S2)C(=O)N1C)CC(=O)C(C)(C)C.[Br-]

InChI

InChI=1S/C20H25N2O2S.BrH/c1-6-9-16-21(5)18(24)17-13-10-7-8-11-14(13)25-19(17)22(16)12-15(23)20(2,3)4;/h7-8,10-11H,6,9,12H2,1-5H3;1H/q+1;/p-1