4-[(2Z)-2-[[7-(3-iodanylpropyl)-3-methyl-purin-3-ium-6-yl]methylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate

Systemtic Name: 4-[(2Z)-2-[[7-(3-iodanylpropyl)-3-methyl-purin-3-ium-6-yl]methylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate Openeye Name: 4-[(2Z)-2-[[7-(3-iodopropyl)-3-methyl-purin-3-ium-6-yl]methylene]-1,3-benzothiazol-3-yl]butane-1-sulfonate CAS Name: 4-[(2Z)-2-[[7-(3-iodopropyl)-3-methyl-6-purin-3-iumyl]methylidene]-1,3-benzothiazol-3-yl]-1-butanesulfonate IUPAC Name: 4-[(2Z)-2-[[7-(3-iodopropyl)-3-methylpurin-3-ium-6-yl]methylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate Traditional Name: 4-[(2Z)-2-[[7-(3-iodopropyl)-3-methyl-purin-3-ium-6-yl]methylene]-1,3-benzothiazol-3-yl]butane-1-sulfonate Formula: C21H24IN5O3S2 MolecularWeight: 585.48143

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Descriptors Computed from Structure

Canonical SMILES:

C[N+]1=C2C(=C(N=C1)C=C3N(C4=CC=CC=C4S3)CCCCS(=O)(=O)[O-])N(C=N2)CCCI

Isomeric SMILES

C[N+]1=C2C(=C(N=C1)/C=C\3/N(C4=CC=CC=C4S3)CCCCS(=O)(=O)[O-])N(C=N2)CCCI

InChI

InChI=1S/C21H24IN5O3S2/c1-25-14-23-16(20-21(25)24-15-26(20)10-6-9-22)13-19-27(11-4-5-12-32(28,29)30)17-7-2-3-8-18(17)31-19/h2-3,7-8,13-15H,4-6,9-12H2,1H3