[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-methylpropyl]-trimethylazanium

C14H24N5O2+ — CID 110175968

IUPAC[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-methylpropyl]-trimethylazanium
SMILESCC(Cn1cnc2c1c(=O)n(C)c(=O)n2C)C[N+](C)(C)C
InChIInChI=1S/C14H24N5O2/c1-10(8-19(4,5)6)7-18-9-15-12-11(18)13(20)17(3)14(21)16(12)2/h9-10H,7-8H2,1-6H3/q+1
InChIKeyHTWRRZDXICJBJM-UHFFFAOYSA-N
MW294.38 g/mol
LogP-0.22
Rot. Bonds4

About [3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-methylpropyl]-trimethylazanium

[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-methylpropyl]-trimethylazanium (PubChem CID 110175968) has the molecular formula C14H24N5O2+ and a molecular weight of 294.38 g/mol. Its IUPAC name is [3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-methylpropyl]-trimethylazanium.

Molecular Properties

Compound Name[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-methylpropyl]-trimethylazanium
PubChem CID110175968
Molecular FormulaC14H24N5O2+
Molecular Weight294.38 g/mol
Exact Mass294.19
IUPAC Name[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-methylpropyl]-trimethylazanium
SMILESCC(Cn1cnc2c1c(=O)n(C)c(=O)n2C)C[N+](C)(C)C
InChIInChI=1S/C14H24N5O2/c1-10(8-19(4,5)6)7-18-9-15-12-11(18)13(20)17(3)14(21)16(12)2/h9-10H,7-8H2,1-6H3/q+1
InChIKeyHTWRRZDXICJBJM-UHFFFAOYSA-N
XLogP-0.22
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 5-0.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(1,3-dimethyl-2,6-dioxopurin-7-yl)propan-2-yl-trimethylazanium iodide
CID 110175939
7-(2,2-dimethoxyethyl)-1,3-dimethylpurine-2,6-dione
CID 140979198
3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-methylpropanoic acid
CID 54398406
3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxy-N-(2-hydroxyethyl)-N-methylpropan-1-amine oxide
CID 129318759
ethane;7-ethyl-1,3-dimethylpurine-2,6-dione
CID 145188731
7-(aminomethyl)-1,3-dimethylpurine-2,6-dione
CID 22105142
7-(3-bromobutyl)-1,3-dimethylpurine-2,6-dione
CID 21320137
7-(2,2-dihydroxyethyl)-1,3-dimethylpurine-2,6-dione;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetaldehyde
CID 175666286
1-methyl-3,7-bis(2-methylpropyl)purine-2,6-dione
CID 13277161
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl-[10-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl-dimethylazaniumyl]decyl]-dimethylazanium
CID 24833043
7-(2,3-dihydroxypropyl)-1,3-dimethylpurine-2,6-dione;1,3,7-trimethylpurine-2,6-dione
CID 69348830
7-(2-aminoethyl)-1,3-dimethylpurine-2,6-dione;hydrochloride
CID 2965224

Frequently Asked Questions

What is the IUPAC name of [3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-methylpropyl]-trimethylazanium?
The IUPAC name of [3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-methylpropyl]-trimethylazanium (CID 110175968) is [3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-methylpropyl]-trimethylazanium.
What is the SMILES notation for [3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-methylpropyl]-trimethylazanium?
The canonical SMILES for [3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-methylpropyl]-trimethylazanium is CC(Cn1cnc2c1c(=O)n(C)c(=O)n2C)C[N+](C)(C)C.
What is the InChIKey of [3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-methylpropyl]-trimethylazanium?
The InChIKey is HTWRRZDXICJBJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N5O2/c1-10(8-19(4,5)6)7-18-9-15-12-11(18)13(20)17(3)14(21)16(12)2/h9-10H,7-8H2,1-6H3/q+1.
What are the key properties of [3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-methylpropyl]-trimethylazanium?
[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-methylpropyl]-trimethylazanium has a molecular weight of 294.38 g/mol, XLogP of -0.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-methylpropyl]-trimethylazanium is sourced from PubChem (CID 110175968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).