3,3'-Dimethyl-6,6'-dinitrothiadicarbocyanine iodide

HCID 6540447

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Basic information

CAS: 14620-25-8
Standard SMILES: CN1/C(=C/C=C/C=C/c2sc3cc([N+](=O)[O-])ccc3[n+]2C)Sc2cc([N+](=O)[O-])ccc21.[I-]
InChIKey: GBACTULTAKZILI-UHFFFAOYSA-M
Molecular formula: C21H17IN4O4S2
Average molar mass: 580.4 g/mol
Monoisotopic mass: 579.97359

Names & identifiers

Preferred name: 3,3'-Dimethyl-6,6'-dinitrothiadicarbocyanine iodide
IUPAC: (2Z)-3-methyl-2-[(2E,4E)-5-(3-methyl-6-nitro-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-6-nitro-1,3-benzothiazole iodide

Names & synonyms

3,3'-Dimethyl-6,6'-dinitrothiadicarbocyanine iodide3,3'-Dimethyl-6,6'-dinitropentamethinethiacyanine iodideBenzothiazolium, 3-methyl-6-nitro-2-(5-(3-methyl-6-nitro-2-benzothiazolinylidene)-1,3-pentadienyl)-, iodide14620-25-8RefChem:269922

Database identifiers

CAS: 14620-25-8
PubChem CID: 6540447

Properties

Computed structural properties

Topological polar surface area: 152 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 8
Rotatable bonds: 3
Heavy atoms: 32
Formal charge: 0
Complexity: 731

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