3,7-dimethyl-7-oct-7-enylpurin-7-ium-2,6-dione

C15H23N4O2+ — CID 18961908

IUPAC3,7-dimethyl-7-oct-7-enylpurin-7-ium-2,6-dione
SMILESC=CCCCCCC[N+]1(C)C=Nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C15H22N4O2/c1-4-5-6-7-8-9-10-19(3)11-16-13-12(19)14(20)17-15(21)18(13)2/h4,11H,1,5-10H2,2-3H3/p+1
InChIKeyVHLIZSGKUITVKW-UHFFFAOYSA-O
MW291.38 g/mol
LogP1.82
Rot. Bonds7

About 3,7-dimethyl-7-oct-7-enylpurin-7-ium-2,6-dione

3,7-dimethyl-7-oct-7-enylpurin-7-ium-2,6-dione (PubChem CID 18961908) has the molecular formula C15H23N4O2+ and a molecular weight of 291.38 g/mol. Its IUPAC name is 3,7-dimethyl-7-oct-7-enylpurin-7-ium-2,6-dione.

Molecular Properties

Compound Name3,7-dimethyl-7-oct-7-enylpurin-7-ium-2,6-dione
PubChem CID18961908
Molecular FormulaC15H23N4O2+
Molecular Weight291.38 g/mol
Exact Mass291.18
IUPAC Name3,7-dimethyl-7-oct-7-enylpurin-7-ium-2,6-dione
SMILESC=CCCCCCC[N+]1(C)C=Nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C15H22N4O2/c1-4-5-6-7-8-9-10-19(3)11-16-13-12(19)14(20)17-15(21)18(13)2/h4,11H,1,5-10H2,2-3H3/p+1
InChIKeyVHLIZSGKUITVKW-UHFFFAOYSA-O
XLogP1.82
TPSA67.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3,7-dimethyl-7-oct-7-enylpurin-7-ium-2,6-dione with MolForge

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Related Compounds

2-amino-9-butyl-7-prop-2-enyl-1H-purine-6,8-dione
CID 135503541
2-Amino-9-hexyl-1,7-dihydropurine-6,8-dione
CID 135415605
2-amino-9-hexyl-7-methyl-1H-purine-6,8-dione
CID 135415606
2-amino-9-octyl-7-prop-2-enyl-1H-purine-6,8-dione
CID 135524542
7-Hex-5-enyl-3,7-dimethylpurin-7-ium-2,6-dione
CID 18961904
7-Hept-6-enyl-3,7-dimethylpurin-7-ium-2,6-dione
CID 18961905
3,7-Dimethyl-7-non-8-enylpurin-7-ium-2,6-dione
CID 18961906
3,7-Dimethyl-7-prop-2-enylpurin-7-ium-2,6-dione
CID 18961907
3,7-Dimethyl-7-non-6-enylpurin-7-ium-2,6-dione
CID 53826342
3,7-Dimethyl-7-[5-(methylamino)hexyl]purin-7-ium-2,6-dione
CID 54114422
7-[5-(Dimethylamino)hexyl]-3,7-dimethylpurin-7-ium-2,6-dione
CID 54272657
7-(5-Aminohexyl)-3,7-dimethylpurin-7-ium-2,6-dione
CID 54534836

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-7-oct-7-enylpurin-7-ium-2,6-dione?
The IUPAC name of 3,7-dimethyl-7-oct-7-enylpurin-7-ium-2,6-dione (CID 18961908) is 3,7-dimethyl-7-oct-7-enylpurin-7-ium-2,6-dione.
What is the SMILES notation for 3,7-dimethyl-7-oct-7-enylpurin-7-ium-2,6-dione?
The canonical SMILES for 3,7-dimethyl-7-oct-7-enylpurin-7-ium-2,6-dione is C=CCCCCCC[N+]1(C)C=Nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 3,7-dimethyl-7-oct-7-enylpurin-7-ium-2,6-dione?
The InChIKey is VHLIZSGKUITVKW-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H22N4O2/c1-4-5-6-7-8-9-10-19(3)11-16-13-12(19)14(20)17-15(21)18(13)2/h4,11H,1,5-10H2,2-3H3/p+1.
What are the key properties of 3,7-dimethyl-7-oct-7-enylpurin-7-ium-2,6-dione?
3,7-dimethyl-7-oct-7-enylpurin-7-ium-2,6-dione has a molecular weight of 291.38 g/mol, XLogP of 1.82, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-7-oct-7-enylpurin-7-ium-2,6-dione is sourced from PubChem (CID 18961908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).