CAFFEINE, MONOHYDRIODIDE

1,3,7-trimethyl-7H-purin-7-ium-2,6-dione iodide

CAS: 17135-90-9

Molecular Formula	`C8H11IN4O2`
Molecular Weight	322.1 g/mol
Topological Polar Surface Area	57.4 A2
Hydrogen Bond Donors	1
Hydrogen Bond Acceptors	4
Rotatable Bonds	0
Exact Mass	321.99268
Heavy Atoms	15
Complexity	385.0

Chemical Identifiers

CAS Number	17135-90-9
SMILES	`C[NH+]1C=NC2=C1C(=O)N(C(=O)N2C)C.[I-]`
InChIKey	`KBOPLBWQIZNEFF-UHFFFAOYSA-N`

📖 Product Overview

CAFFEINE, MONOHYDRIODIDE (CAS: 17135-90-9) is a chemical compound with molecular formula C8H11IN4O2 and molecular weight 322.1 g/mol. Its IUPAC systematic name is 1,3,7-trimethyl-7H-purin-7-ium-2,6-dione iodide. Topological Polar Surface Area 57.4 A2 Hydrogen Bond Donors 1 Hydrogen Bond Acceptors 4 Rotatable Bonds 0 Exact Mass 321.99268 Heavy Atoms 15 Complexity 385.0 InChI Key: KBOPLBWQIZNEFF-UHFFFAOYSA-N. SMILES: C[NH+]1C=NC2=C1C(=O)N(C(=O)N2C)C.[I-].

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Safety Data Sheet (MSDS / SDS) View the Laboratory Chemical Safety Summary (LCSS) on PubChem — includes GHS classifications, hazard statements, first aid measures, and handling precautions.

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