8-(3,8-dimethyl-2,6-dioxopurin-7-yl)octyl-methylazanium

C16H28N5O2+ — CID 164781924

IUPAC8-(3,8-dimethyl-2,6-dioxopurin-7-yl)octyl-methylazanium
SMILESC[NH2+]CCCCCCCCn1c(C)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C16H27N5O2/c1-12-18-14-13(15(22)19-16(23)20(14)3)21(12)11-9-7-5-4-6-8-10-17-2/h17H,4-11H2,1-3H3,(H,19,22,23)/p+1
InChIKeyARKHTGGPJUUURZ-UHFFFAOYSA-O
MW322.43 g/mol
LogP0.27
Rot. Bonds9

About 8-(3,8-dimethyl-2,6-dioxopurin-7-yl)octyl-methylazanium

8-(3,8-dimethyl-2,6-dioxopurin-7-yl)octyl-methylazanium (PubChem CID 164781924) has the molecular formula C16H28N5O2+ and a molecular weight of 322.43 g/mol. Its IUPAC name is 8-(3,8-dimethyl-2,6-dioxopurin-7-yl)octyl-methylazanium.

Molecular Properties

Compound Name8-(3,8-dimethyl-2,6-dioxopurin-7-yl)octyl-methylazanium
PubChem CID164781924
Molecular FormulaC16H28N5O2+
Molecular Weight322.43 g/mol
Exact Mass322.22
IUPAC Name8-(3,8-dimethyl-2,6-dioxopurin-7-yl)octyl-methylazanium
SMILESC[NH2+]CCCCCCCCn1c(C)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C16H27N5O2/c1-12-18-14-13(15(22)19-16(23)20(14)3)21(12)11-9-7-5-4-6-8-10-17-2/h17H,4-11H2,1-3H3,(H,19,22,23)/p+1
InChIKeyARKHTGGPJUUURZ-UHFFFAOYSA-O
XLogP0.27
TPSA89.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

11-(3,8-dimethyl-2,6-dioxopurin-7-yl)undecane-1-sulfonic acid
CID 164781911
8-(3,8-dimethyl-2,6-dioxopurin-7-yl)octyl acetate
CID 155689674
8-(3,8-dimethyl-2,6-dioxopurin-7-yl)octyl methanesulfinate
CID 155689667
8-bromo-7-[4-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)butyl]-3-methylpurine-2,6-dione
CID 3736328
8-bromo-7-(5-chloropentyl)-3-methylpurine-2,6-dione
CID 3097609
7-decyl-8-heptylsulfanyl-3-methylpurine-2,6-dione
CID 3120013
7-decyl-3-methyl-8-octylsulfanylpurine-2,6-dione
CID 3120014
3-methyl-7-octyl-8-propylsulfanylpurine-2,6-dione
CID 3101162
8-(dibutylamino)-7-hexadecyl-3-methylpurine-2,6-dione
CID 3620637
8-butylsulfanyl-7-dodecyl-3-methylpurine-2,6-dione
CID 3117186
7-heptyl-3-methyl-8-(2-methylpropylsulfanyl)purine-2,6-dione
CID 3119981
ethyl 2-(7-hexyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetate
CID 3120051

Frequently Asked Questions

What is the IUPAC name of 8-(3,8-dimethyl-2,6-dioxopurin-7-yl)octyl-methylazanium?
The IUPAC name of 8-(3,8-dimethyl-2,6-dioxopurin-7-yl)octyl-methylazanium (CID 164781924) is 8-(3,8-dimethyl-2,6-dioxopurin-7-yl)octyl-methylazanium.
What is the SMILES notation for 8-(3,8-dimethyl-2,6-dioxopurin-7-yl)octyl-methylazanium?
The canonical SMILES for 8-(3,8-dimethyl-2,6-dioxopurin-7-yl)octyl-methylazanium is C[NH2+]CCCCCCCCn1c(C)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 8-(3,8-dimethyl-2,6-dioxopurin-7-yl)octyl-methylazanium?
The InChIKey is ARKHTGGPJUUURZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H27N5O2/c1-12-18-14-13(15(22)19-16(23)20(14)3)21(12)11-9-7-5-4-6-8-10-17-2/h17H,4-11H2,1-3H3,(H,19,22,23)/p+1.
What are the key properties of 8-(3,8-dimethyl-2,6-dioxopurin-7-yl)octyl-methylazanium?
8-(3,8-dimethyl-2,6-dioxopurin-7-yl)octyl-methylazanium has a molecular weight of 322.43 g/mol, XLogP of 0.27, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,8-dimethyl-2,6-dioxopurin-7-yl)octyl-methylazanium is sourced from PubChem (CID 164781924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).