1-(1,3-dimethyl-2,6-dioxopurin-7-yl)propan-2-yl-trimethylazanium iodide

C13H22IN5O2 — CID 110175939

IUPAC1-(1,3-dimethyl-2,6-dioxopurin-7-yl)propan-2-yl-trimethylazanium iodide
SMILESCC(Cn1cnc2c1c(=O)n(C)c(=O)n2C)[N+](C)(C)C.[I-]
InChIInChI=1S/C13H22N5O2.HI/c1-9(18(4,5)6)7-17-8-14-11-10(17)12(19)16(3)13(20)15(11)2;/h8-9H,7H2,1-6H3;1H/q+1;/p-1
InChIKeyZKKWTDHJBCWOBI-UHFFFAOYSA-M
MW407.26 g/mol
LogP-3.47
Rot. Bonds3

About 1-(1,3-dimethyl-2,6-dioxopurin-7-yl)propan-2-yl-trimethylazanium iodide

1-(1,3-dimethyl-2,6-dioxopurin-7-yl)propan-2-yl-trimethylazanium iodide (PubChem CID 110175939) has the molecular formula C13H22IN5O2 and a molecular weight of 407.26 g/mol. Its IUPAC name is 1-(1,3-dimethyl-2,6-dioxopurin-7-yl)propan-2-yl-trimethylazanium iodide.

Molecular Properties

Compound Name1-(1,3-dimethyl-2,6-dioxopurin-7-yl)propan-2-yl-trimethylazanium iodide
PubChem CID110175939
Molecular FormulaC13H22IN5O2
Molecular Weight407.26 g/mol
Exact Mass407.08
IUPAC Name1-(1,3-dimethyl-2,6-dioxopurin-7-yl)propan-2-yl-trimethylazanium iodide
SMILESCC(Cn1cnc2c1c(=O)n(C)c(=O)n2C)[N+](C)(C)C.[I-]
InChIInChI=1S/C13H22N5O2.HI/c1-9(18(4,5)6)7-17-8-14-11-10(17)12(19)16(3)13(20)15(11)2;/h8-9H,7H2,1-6H3;1H/q+1;/p-1
InChIKeyZKKWTDHJBCWOBI-UHFFFAOYSA-M
XLogP-3.47
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.26
LogP ≤ 5-3.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-methylpropyl]-trimethylazanium
CID 110175968
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
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
3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxy-N-(2-hydroxyethyl)-N-methylpropan-1-amine oxide
CID 129318759
7-(2-aminoethyl)-1,3-dimethylpurine-2,6-dione;hydrochloride
CID 2965224

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dimethyl-2,6-dioxopurin-7-yl)propan-2-yl-trimethylazanium iodide?
The IUPAC name of 1-(1,3-dimethyl-2,6-dioxopurin-7-yl)propan-2-yl-trimethylazanium iodide (CID 110175939) is 1-(1,3-dimethyl-2,6-dioxopurin-7-yl)propan-2-yl-trimethylazanium iodide.
What is the SMILES notation for 1-(1,3-dimethyl-2,6-dioxopurin-7-yl)propan-2-yl-trimethylazanium iodide?
The canonical SMILES for 1-(1,3-dimethyl-2,6-dioxopurin-7-yl)propan-2-yl-trimethylazanium iodide is CC(Cn1cnc2c1c(=O)n(C)c(=O)n2C)[N+](C)(C)C.[I-].
What is the InChIKey of 1-(1,3-dimethyl-2,6-dioxopurin-7-yl)propan-2-yl-trimethylazanium iodide?
The InChIKey is ZKKWTDHJBCWOBI-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H22N5O2.HI/c1-9(18(4,5)6)7-17-8-14-11-10(17)12(19)16(3)13(20)15(11)2;/h8-9H,7H2,1-6H3;1H/q+1;/p-1.
What are the key properties of 1-(1,3-dimethyl-2,6-dioxopurin-7-yl)propan-2-yl-trimethylazanium iodide?
1-(1,3-dimethyl-2,6-dioxopurin-7-yl)propan-2-yl-trimethylazanium iodide has a molecular weight of 407.26 g/mol, XLogP of -3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dimethyl-2,6-dioxopurin-7-yl)propan-2-yl-trimethylazanium iodide is sourced from PubChem (CID 110175939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).