[1,3-dimethyl-7-(2-methylpropyl)-2,6-dioxo-5H-purin-8-ylidene]-diethylazanium

C15H26N5O2+ — CID 73328332

IUPAC[1,3-dimethyl-7-(2-methylpropyl)-2,6-dioxo-5H-purin-8-ylidene]-diethylazanium
SMILESCC[N+](CC)=C1N=C2C(C(=O)N(C)C(=O)N2C)N1CC(C)C
InChIInChI=1S/C15H26N5O2/c1-7-19(8-2)14-16-12-11(20(14)9-10(3)4)13(21)18(6)15(22)17(12)5/h10-11H,7-9H2,1-6H3/q+1
InChIKeyWGDDDRPHSGIJFI-UHFFFAOYSA-N
MW308.41 g/mol
LogP0.66
Rot. Bonds4

About [1,3-dimethyl-7-(2-methylpropyl)-2,6-dioxo-5H-purin-8-ylidene]-diethylazanium

[1,3-dimethyl-7-(2-methylpropyl)-2,6-dioxo-5H-purin-8-ylidene]-diethylazanium (PubChem CID 73328332) has the molecular formula C15H26N5O2+ and a molecular weight of 308.41 g/mol. Its IUPAC name is [1,3-dimethyl-7-(2-methylpropyl)-2,6-dioxo-5H-purin-8-ylidene]-diethylazanium.

Molecular Properties

Compound Name[1,3-dimethyl-7-(2-methylpropyl)-2,6-dioxo-5H-purin-8-ylidene]-diethylazanium
PubChem CID73328332
Molecular FormulaC15H26N5O2+
Molecular Weight308.41 g/mol
Exact Mass308.21
IUPAC Name[1,3-dimethyl-7-(2-methylpropyl)-2,6-dioxo-5H-purin-8-ylidene]-diethylazanium
SMILESCC[N+](CC)=C1N=C2C(C(=O)N(C)C(=O)N2C)N1CC(C)C
InChIInChI=1S/C15H26N5O2/c1-7-19(8-2)14-16-12-11(20(14)9-10(3)4)13(21)18(6)15(22)17(12)5/h10-11H,7-9H2,1-6H3/q+1
InChIKeyWGDDDRPHSGIJFI-UHFFFAOYSA-N
XLogP0.66
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-methyl-3-(2-methylpropyl)-5,7-dihydro-4H-purine-2,6-dione
CID 526707
1-methyl-3-(2-methylpropyl)-8H-purine-2,6-dione
CID 23586066
1,3,7-Trimethylxanthine, TMS
CID 427849
(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
1,7-dimethyl-5H-purine-2,6-dione
CID 24870807
1,3,5,7-tetramethyl-4H-purine-2,6-dione
CID 151924081
3-Isobutyl-5-methylxanthine
CID 129777890
9-(2-Bromoethyl)-1,3-dimethyltetrahydropyrimido[2,1-f]purinedione
CID 129834678
1,3,5-Trimethylxanthine
CID 132276782
1,3,9-Trimethyl-2,6-dioxo-4,5-dihydropurine-8-carbaldehyde
CID 138981866

Frequently Asked Questions

What is the IUPAC name of [1,3-dimethyl-7-(2-methylpropyl)-2,6-dioxo-5H-purin-8-ylidene]-diethylazanium?
The IUPAC name of [1,3-dimethyl-7-(2-methylpropyl)-2,6-dioxo-5H-purin-8-ylidene]-diethylazanium (CID 73328332) is [1,3-dimethyl-7-(2-methylpropyl)-2,6-dioxo-5H-purin-8-ylidene]-diethylazanium.
What is the SMILES notation for [1,3-dimethyl-7-(2-methylpropyl)-2,6-dioxo-5H-purin-8-ylidene]-diethylazanium?
The canonical SMILES for [1,3-dimethyl-7-(2-methylpropyl)-2,6-dioxo-5H-purin-8-ylidene]-diethylazanium is CC[N+](CC)=C1N=C2C(C(=O)N(C)C(=O)N2C)N1CC(C)C.
What is the InChIKey of [1,3-dimethyl-7-(2-methylpropyl)-2,6-dioxo-5H-purin-8-ylidene]-diethylazanium?
The InChIKey is WGDDDRPHSGIJFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N5O2/c1-7-19(8-2)14-16-12-11(20(14)9-10(3)4)13(21)18(6)15(22)17(12)5/h10-11H,7-9H2,1-6H3/q+1.
What are the key properties of [1,3-dimethyl-7-(2-methylpropyl)-2,6-dioxo-5H-purin-8-ylidene]-diethylazanium?
[1,3-dimethyl-7-(2-methylpropyl)-2,6-dioxo-5H-purin-8-ylidene]-diethylazanium has a molecular weight of 308.41 g/mol, XLogP of 0.66, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3-dimethyl-7-(2-methylpropyl)-2,6-dioxo-5H-purin-8-ylidene]-diethylazanium is sourced from PubChem (CID 73328332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).