7-hept-6-enyl-3,7-dimethylpurin-7-ium-2,6-dione

C14H21N4O2+ — CID 18961905

IUPAC7-hept-6-enyl-3,7-dimethylpurin-7-ium-2,6-dione
SMILESC=CCCCCC[N+]1(C)C=Nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C14H20N4O2/c1-4-5-6-7-8-9-18(3)10-15-12-11(18)13(19)16-14(20)17(12)2/h4,10H,1,5-9H2,2-3H3/p+1
InChIKeyKBQXHZOUIJFSIA-UHFFFAOYSA-O
MW277.35 g/mol
LogP1.43
Rot. Bonds6

About 7-hept-6-enyl-3,7-dimethylpurin-7-ium-2,6-dione

7-hept-6-enyl-3,7-dimethylpurin-7-ium-2,6-dione (PubChem CID 18961905) has the molecular formula C14H21N4O2+ and a molecular weight of 277.35 g/mol. Its IUPAC name is 7-hept-6-enyl-3,7-dimethylpurin-7-ium-2,6-dione.

Molecular Properties

Compound Name7-hept-6-enyl-3,7-dimethylpurin-7-ium-2,6-dione
PubChem CID18961905
Molecular FormulaC14H21N4O2+
Molecular Weight277.35 g/mol
Exact Mass277.17
IUPAC Name7-hept-6-enyl-3,7-dimethylpurin-7-ium-2,6-dione
SMILESC=CCCCCC[N+]1(C)C=Nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C14H20N4O2/c1-4-5-6-7-8-9-18(3)10-15-12-11(18)13(19)16-14(20)17(12)2/h4,10H,1,5-9H2,2-3H3/p+1
InChIKeyKBQXHZOUIJFSIA-UHFFFAOYSA-O
XLogP1.43
TPSA67.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 51.43
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 7-hept-6-enyl-3,7-dimethylpurin-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-octyl-7-prop-2-enyl-1H-purine-6,8-dione
CID 135524542
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
7-Hex-5-enyl-3,7-dimethylpurin-7-ium-2,6-dione
CID 18961904
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-oct-7-enylpurin-7-ium-2,6-dione
CID 18961908
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 7-hept-6-enyl-3,7-dimethylpurin-7-ium-2,6-dione?
The IUPAC name of 7-hept-6-enyl-3,7-dimethylpurin-7-ium-2,6-dione (CID 18961905) is 7-hept-6-enyl-3,7-dimethylpurin-7-ium-2,6-dione.
What is the SMILES notation for 7-hept-6-enyl-3,7-dimethylpurin-7-ium-2,6-dione?
The canonical SMILES for 7-hept-6-enyl-3,7-dimethylpurin-7-ium-2,6-dione is C=CCCCCC[N+]1(C)C=Nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 7-hept-6-enyl-3,7-dimethylpurin-7-ium-2,6-dione?
The InChIKey is KBQXHZOUIJFSIA-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H20N4O2/c1-4-5-6-7-8-9-18(3)10-15-12-11(18)13(19)16-14(20)17(12)2/h4,10H,1,5-9H2,2-3H3/p+1.
What are the key properties of 7-hept-6-enyl-3,7-dimethylpurin-7-ium-2,6-dione?
7-hept-6-enyl-3,7-dimethylpurin-7-ium-2,6-dione has a molecular weight of 277.35 g/mol, XLogP of 1.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hept-6-enyl-3,7-dimethylpurin-7-ium-2,6-dione is sourced from PubChem (CID 18961905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).