2-hydroxyethyl(trimethyl)azanium;7H-purine;chloride

C₁₀H₁₈ClN₅O — CID 174898105

About 2-hydroxyethyl(trimethyl)azanium;7H-purine;chloride

2-hydroxyethyl(trimethyl)azanium;7H-purine;chloride (PubChem CID 174898105) has the molecular formula C₁₀H₁₈ClN₅O and a molecular weight of 259.74 g/mol. Its IUPAC name is 2-hydroxyethyl(trimethyl)azanium;7H-purine;chloride.

Molecular Properties

• Compound Name: 2-hydroxyethyl(trimethyl)azanium;7H-purine;chloride
• PubChem CID: 174898105
• Molecular Formula: C₁₀H₁₈ClN₅O
• Molecular Weight: 259.74 g/mol
• Exact Mass: 259.12
• IUPAC Name: 2-hydroxyethyl(trimethyl)azanium;7H-purine;chloride
• SMILES: C[N+](C)(C)CCO.[Cl-].c1ncc2[nH]cnc2n1
• InChI: InChI=1S/C5H4N4.C5H14NO.ClH/c1-4-5(8-2-6-1)9-3-7-4;1-6(2,3)4-5-7;/h1-3H,(H,6,7,8,9);7H,4-5H2,1-3H3;1H/q;+1;/p-1
• InChIKey: HTIZYOOMOAGFTQ-UHFFFAOYSA-M
• XLogP: -2.96
• TPSA: 74.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	259.74
LogP ≤ 5	-2.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl(trimethyl)azanium;7H-purine;chloride?

The IUPAC name of 2-hydroxyethyl(trimethyl)azanium;7H-purine;chloride (CID 174898105) is 2-hydroxyethyl(trimethyl)azanium;7H-purine;chloride.

What is the SMILES notation for 2-hydroxyethyl(trimethyl)azanium;7H-purine;chloride?

The canonical SMILES for 2-hydroxyethyl(trimethyl)azanium;7H-purine;chloride is C[N+](C)(C)CCO.[Cl-].c1ncc2[nH]cnc2n1.

What is the InChIKey of 2-hydroxyethyl(trimethyl)azanium;7H-purine;chloride?

The InChIKey is HTIZYOOMOAGFTQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H4N4.C5H14NO.ClH/c1-4-5(8-2-6-1)9-3-7-4;1-6(2,3)4-5-7;/h1-3H,(H,6,7,8,9);7H,4-5H2,1-3H3;1H/q;+1;/p-1.

What are the key properties of 2-hydroxyethyl(trimethyl)azanium;7H-purine;chloride?

2-hydroxyethyl(trimethyl)azanium;7H-purine;chloride has a molecular weight of 259.74 g/mol, XLogP of -2.96, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxyethyl(trimethyl)azanium;7H-purine;chloride is sourced from PubChem (CID 174898105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 174898105 — identifiers, structure, computed properties (public domain)

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