7-(5-aminohexyl)-3,7-dimethylpurin-7-ium-2,6-dione

C13H22N5O2+ — CID 54534836

IUPAC7-(5-aminohexyl)-3,7-dimethylpurin-7-ium-2,6-dione
SMILESCC(N)CCCC[N+]1(C)C=Nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C13H21N5O2/c1-9(14)6-4-5-7-18(3)8-15-11-10(18)12(19)16-13(20)17(11)2/h8-9H,4-7,14H2,1-3H3/p+1
InChIKeyPJZDAKSJQJLGFE-UHFFFAOYSA-O
MW280.35 g/mol
LogP0.20
Rot. Bonds5

About 7-(5-aminohexyl)-3,7-dimethylpurin-7-ium-2,6-dione

7-(5-aminohexyl)-3,7-dimethylpurin-7-ium-2,6-dione (PubChem CID 54534836) has the molecular formula C13H22N5O2+ and a molecular weight of 280.35 g/mol. Its IUPAC name is 7-(5-aminohexyl)-3,7-dimethylpurin-7-ium-2,6-dione.

Molecular Properties

Compound Name7-(5-aminohexyl)-3,7-dimethylpurin-7-ium-2,6-dione
PubChem CID54534836
Molecular FormulaC13H22N5O2+
Molecular Weight280.35 g/mol
Exact Mass280.18
IUPAC Name7-(5-aminohexyl)-3,7-dimethylpurin-7-ium-2,6-dione
SMILESCC(N)CCCC[N+]1(C)C=Nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C13H21N5O2/c1-9(14)6-4-5-7-18(3)8-15-11-10(18)12(19)16-13(20)17(11)2/h8-9H,4-7,14H2,1-3H3/p+1
InChIKeyPJZDAKSJQJLGFE-UHFFFAOYSA-O
XLogP0.20
TPSA93.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(5-aminohexyl)-3,7-dimethylpurin-7-ium-2,6-dione?
The IUPAC name of 7-(5-aminohexyl)-3,7-dimethylpurin-7-ium-2,6-dione (CID 54534836) is 7-(5-aminohexyl)-3,7-dimethylpurin-7-ium-2,6-dione.
What is the SMILES notation for 7-(5-aminohexyl)-3,7-dimethylpurin-7-ium-2,6-dione?
The canonical SMILES for 7-(5-aminohexyl)-3,7-dimethylpurin-7-ium-2,6-dione is CC(N)CCCC[N+]1(C)C=Nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 7-(5-aminohexyl)-3,7-dimethylpurin-7-ium-2,6-dione?
The InChIKey is PJZDAKSJQJLGFE-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H21N5O2/c1-9(14)6-4-5-7-18(3)8-15-11-10(18)12(19)16-13(20)17(11)2/h8-9H,4-7,14H2,1-3H3/p+1.
What are the key properties of 7-(5-aminohexyl)-3,7-dimethylpurin-7-ium-2,6-dione?
7-(5-aminohexyl)-3,7-dimethylpurin-7-ium-2,6-dione has a molecular weight of 280.35 g/mol, XLogP of 0.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-aminohexyl)-3,7-dimethylpurin-7-ium-2,6-dione is sourced from PubChem (CID 54534836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).