7-(5-hydroxyhexyl)-3-methyl-1-propyl-5H-purin-7-ium-2,6-dione

C15H25N4O3+ — CID 78178349

IUPAC7-(5-hydroxyhexyl)-3-methyl-1-propyl-5H-purin-7-ium-2,6-dione
SMILESCCCN1C(=O)C2C(=NC=[N+]2CCCCC(C)O)N(C)C1=O
InChIInChI=1S/C15H25N4O3/c1-4-8-19-14(21)12-13(17(3)15(19)22)16-10-18(12)9-6-5-7-11(2)20/h10-12,20H,4-9H2,1-3H3/q+1
InChIKeyAOZCCAXUWVGIQV-UHFFFAOYSA-N
MW309.39 g/mol
LogP0.66
Rot. Bonds7

About 7-(5-hydroxyhexyl)-3-methyl-1-propyl-5H-purin-7-ium-2,6-dione

7-(5-hydroxyhexyl)-3-methyl-1-propyl-5H-purin-7-ium-2,6-dione (PubChem CID 78178349) has the molecular formula C15H25N4O3+ and a molecular weight of 309.39 g/mol. Its IUPAC name is 7-(5-hydroxyhexyl)-3-methyl-1-propyl-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name7-(5-hydroxyhexyl)-3-methyl-1-propyl-5H-purin-7-ium-2,6-dione
PubChem CID78178349
Molecular FormulaC15H25N4O3+
Molecular Weight309.39 g/mol
Exact Mass309.19
IUPAC Name7-(5-hydroxyhexyl)-3-methyl-1-propyl-5H-purin-7-ium-2,6-dione
SMILESCCCN1C(=O)C2C(=NC=[N+]2CCCCC(C)O)N(C)C1=O
InChIInChI=1S/C15H25N4O3/c1-4-8-19-14(21)12-13(17(3)15(19)22)16-10-18(12)9-6-5-7-11(2)20/h10-12,20H,4-9H2,1-3H3/q+1
InChIKeyAOZCCAXUWVGIQV-UHFFFAOYSA-N
XLogP0.66
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(5-hydroxyhexyl)-3-methyl-1-propyl-5H-purin-7-ium-2,6-dione?
The IUPAC name of 7-(5-hydroxyhexyl)-3-methyl-1-propyl-5H-purin-7-ium-2,6-dione (CID 78178349) is 7-(5-hydroxyhexyl)-3-methyl-1-propyl-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 7-(5-hydroxyhexyl)-3-methyl-1-propyl-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 7-(5-hydroxyhexyl)-3-methyl-1-propyl-5H-purin-7-ium-2,6-dione is CCCN1C(=O)C2C(=NC=[N+]2CCCCC(C)O)N(C)C1=O.
What is the InChIKey of 7-(5-hydroxyhexyl)-3-methyl-1-propyl-5H-purin-7-ium-2,6-dione?
The InChIKey is AOZCCAXUWVGIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N4O3/c1-4-8-19-14(21)12-13(17(3)15(19)22)16-10-18(12)9-6-5-7-11(2)20/h10-12,20H,4-9H2,1-3H3/q+1.
What are the key properties of 7-(5-hydroxyhexyl)-3-methyl-1-propyl-5H-purin-7-ium-2,6-dione?
7-(5-hydroxyhexyl)-3-methyl-1-propyl-5H-purin-7-ium-2,6-dione has a molecular weight of 309.39 g/mol, XLogP of 0.66, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-hydroxyhexyl)-3-methyl-1-propyl-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 78178349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).