trimethyl(7H-purin-6-yl)azanium chloride

C8H12ClN5 — CID 5462820

IUPACtrimethyl(7H-purin-6-yl)azanium chloride
SMILESC[N+](C)(C)c1ncnc2nc[nH]c12.[Cl-]
InChIInChI=1S/C8H12N5.ClH/c1-13(2,3)8-6-7(10-4-9-6)11-5-12-8;/h4-5H,1-3H3,(H,9,10,11,12);1H/q+1;/p-1
InChIKeyJSVIFNMHKUROQN-UHFFFAOYSA-M
MW213.67 g/mol
LogP-2.45
Rot. Bonds1

About trimethyl(7H-purin-6-yl)azanium chloride

trimethyl(7H-purin-6-yl)azanium chloride (PubChem CID 5462820) has the molecular formula C8H12ClN5 and a molecular weight of 213.67 g/mol. Its IUPAC name is trimethyl(7H-purin-6-yl)azanium chloride.

Molecular Properties

Compound Nametrimethyl(7H-purin-6-yl)azanium chloride
PubChem CID5462820
Molecular FormulaC8H12ClN5
Molecular Weight213.67 g/mol
Exact Mass213.08
IUPAC Nametrimethyl(7H-purin-6-yl)azanium chloride
SMILESC[N+](C)(C)c1ncnc2nc[nH]c12.[Cl-]
InChIInChI=1S/C8H12N5.ClH/c1-13(2,3)8-6-7(10-4-9-6)11-5-12-8;/h4-5H,1-3H3,(H,9,10,11,12);1H/q+1;/p-1
InChIKeyJSVIFNMHKUROQN-UHFFFAOYSA-M
XLogP-2.45
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.67
LogP ≤ 5-2.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

Adenine
CID 190
2,6-Diaminopurine
CID 30976
2-Aminopurine
CID 9955
Purine
CID 1044
6-Chloropurine
CID 5359277
Isopentenyladenine
CID 92180
6-Hydroxyaminopurine
CID 21876
6-Methylpurine
CID 5287547
2-Amino-6-chloropurine
CID 5360349
6-Dimethylaminopurine
CID 3134
2-Fluoroadenine
CID 12790
Purine, 6-bromo-
CID 5287830

Frequently Asked Questions

What is the IUPAC name of trimethyl(7H-purin-6-yl)azanium chloride?
The IUPAC name of trimethyl(7H-purin-6-yl)azanium chloride (CID 5462820) is trimethyl(7H-purin-6-yl)azanium chloride.
What is the SMILES notation for trimethyl(7H-purin-6-yl)azanium chloride?
The canonical SMILES for trimethyl(7H-purin-6-yl)azanium chloride is C[N+](C)(C)c1ncnc2nc[nH]c12.[Cl-].
What is the InChIKey of trimethyl(7H-purin-6-yl)azanium chloride?
The InChIKey is JSVIFNMHKUROQN-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H12N5.ClH/c1-13(2,3)8-6-7(10-4-9-6)11-5-12-8;/h4-5H,1-3H3,(H,9,10,11,12);1H/q+1;/p-1.
What are the key properties of trimethyl(7H-purin-6-yl)azanium chloride?
trimethyl(7H-purin-6-yl)azanium chloride has a molecular weight of 213.67 g/mol, XLogP of -2.45, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl(7H-purin-6-yl)azanium chloride is sourced from PubChem (CID 5462820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).