6-chloro-7,9-dimethylpurin-9-ium-2-amine iodide

C7H9ClIN5 — CID 11537146

IUPAC6-chloro-7,9-dimethylpurin-9-ium-2-amine iodide
SMILESCn1c[n+](C)c2nc(N)nc(Cl)c21.[I-]
InChIInChI=1S/C7H9ClN5.HI/c1-12-3-13(2)6-4(12)5(8)10-7(9)11-6;/h3H,1-2H3,(H2,9,10,11);1H/q+1;/p-1
InChIKeyLTWLRNNZYUVBIQ-UHFFFAOYSA-M
MW325.54 g/mol
LogP-2.97
Rot. Bonds

About 6-chloro-7,9-dimethylpurin-9-ium-2-amine iodide

6-chloro-7,9-dimethylpurin-9-ium-2-amine iodide (PubChem CID 11537146) has the molecular formula C7H9ClIN5 and a molecular weight of 325.54 g/mol. Its IUPAC name is 6-chloro-7,9-dimethylpurin-9-ium-2-amine iodide.

Molecular Properties

Compound Name6-chloro-7,9-dimethylpurin-9-ium-2-amine iodide
PubChem CID11537146
Molecular FormulaC7H9ClIN5
Molecular Weight325.54 g/mol
Exact Mass324.96
IUPAC Name6-chloro-7,9-dimethylpurin-9-ium-2-amine iodide
SMILESCn1c[n+](C)c2nc(N)nc(Cl)c21.[I-]
InChIInChI=1S/C7H9ClN5.HI/c1-12-3-13(2)6-4(12)5(8)10-7(9)11-6;/h3H,1-2H3,(H2,9,10,11);1H/q+1;/p-1
InChIKeyLTWLRNNZYUVBIQ-UHFFFAOYSA-M
XLogP-2.97
TPSA60.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.54
LogP ≤ 5-2.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-7,9-dimethylpurin-9-ium-2-amine iodide?
The IUPAC name of 6-chloro-7,9-dimethylpurin-9-ium-2-amine iodide (CID 11537146) is 6-chloro-7,9-dimethylpurin-9-ium-2-amine iodide.
What is the SMILES notation for 6-chloro-7,9-dimethylpurin-9-ium-2-amine iodide?
The canonical SMILES for 6-chloro-7,9-dimethylpurin-9-ium-2-amine iodide is Cn1c[n+](C)c2nc(N)nc(Cl)c21.[I-].
What is the InChIKey of 6-chloro-7,9-dimethylpurin-9-ium-2-amine iodide?
The InChIKey is LTWLRNNZYUVBIQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H9ClN5.HI/c1-12-3-13(2)6-4(12)5(8)10-7(9)11-6;/h3H,1-2H3,(H2,9,10,11);1H/q+1;/p-1.
What are the key properties of 6-chloro-7,9-dimethylpurin-9-ium-2-amine iodide?
6-chloro-7,9-dimethylpurin-9-ium-2-amine iodide has a molecular weight of 325.54 g/mol, XLogP of -2.97, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7,9-dimethylpurin-9-ium-2-amine iodide is sourced from PubChem (CID 11537146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).