1-hexyl-3,7-dimethyl-5H-purin-7-ium-2,6-dione

C13H21N4O2+ — CID 71650871

IUPAC1-hexyl-3,7-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCCCCCCN1C(=O)C2C(=NC=[N+]2C)N(C)C1=O
InChIInChI=1S/C13H21N4O2/c1-4-5-6-7-8-17-12(18)10-11(14-9-15(10)2)16(3)13(17)19/h9-10H,4-8H2,1-3H3/q+1
InChIKeyLGFAFSBDUYPEDH-UHFFFAOYSA-N
MW265.34 g/mol
LogP0.91
Rot. Bonds5

About 1-hexyl-3,7-dimethyl-5H-purin-7-ium-2,6-dione

1-hexyl-3,7-dimethyl-5H-purin-7-ium-2,6-dione (PubChem CID 71650871) has the molecular formula C13H21N4O2+ and a molecular weight of 265.34 g/mol. Its IUPAC name is 1-hexyl-3,7-dimethyl-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name1-hexyl-3,7-dimethyl-5H-purin-7-ium-2,6-dione
PubChem CID71650871
Molecular FormulaC13H21N4O2+
Molecular Weight265.34 g/mol
Exact Mass265.17
IUPAC Name1-hexyl-3,7-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCCCCCCN1C(=O)C2C(=NC=[N+]2C)N(C)C1=O
InChIInChI=1S/C13H21N4O2/c1-4-5-6-7-8-17-12(18)10-11(14-9-15(10)2)16(3)13(17)19/h9-10H,4-8H2,1-3H3/q+1
InChIKeyLGFAFSBDUYPEDH-UHFFFAOYSA-N
XLogP0.91
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-5H-purin-7-ium-7-yl]propanamide
CID 139269336
(2S)-2-[3-methyl-1-[2-(methylamino)-2-oxoethyl]-2,6-dioxo-5H-purin-7-ium-7-yl]propanamide
CID 139269379
(2S)-2-(1-but-2-ynyl-3-methyl-2,6-dioxo-5H-purin-7-ium-7-yl)propanamide
CID 139269453
2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-5H-purin-7-ium-7-yl]acetamide
CID 139269498
(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-5H-purin-7-ium-7-yl]propanamide
CID 139269525
1-(5-Fluorohexyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione
CID 118505248
1-(5-Aminohexyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione
CID 138963613
1-(5-Oxohexyl)-3,5-dimethylxanthine
CID 162640077
8-Heptyl-1,3,7-trimethyl-3,4,5,7-tetrahydro-1H-purine-2,6-dione
CID 172407524
1,3-dimethyl-7-[2-oxo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]-5H-purin-7-ium-2,6-dione
CID 75355061
1-methyl-3-(2-methylpropyl)-5H-purine-2,6-dione
CID 24870675
3,7-Dimethyl-1-(5-oxo-hexyl)-3,7-dihydro-purine-2,6-dione
CID 16219830

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-3,7-dimethyl-5H-purin-7-ium-2,6-dione?
The IUPAC name of 1-hexyl-3,7-dimethyl-5H-purin-7-ium-2,6-dione (CID 71650871) is 1-hexyl-3,7-dimethyl-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 1-hexyl-3,7-dimethyl-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 1-hexyl-3,7-dimethyl-5H-purin-7-ium-2,6-dione is CCCCCCN1C(=O)C2C(=NC=[N+]2C)N(C)C1=O.
What is the InChIKey of 1-hexyl-3,7-dimethyl-5H-purin-7-ium-2,6-dione?
The InChIKey is LGFAFSBDUYPEDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N4O2/c1-4-5-6-7-8-17-12(18)10-11(14-9-15(10)2)16(3)13(17)19/h9-10H,4-8H2,1-3H3/q+1.
What are the key properties of 1-hexyl-3,7-dimethyl-5H-purin-7-ium-2,6-dione?
1-hexyl-3,7-dimethyl-5H-purin-7-ium-2,6-dione has a molecular weight of 265.34 g/mol, XLogP of 0.91, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-3,7-dimethyl-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 71650871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).