7-hex-5-enyl-3,7-dimethylpurin-7-ium-2,6-dione

C13H19N4O2+ — CID 18961904

IUPAC7-hex-5-enyl-3,7-dimethylpurin-7-ium-2,6-dione
SMILESC=CCCCC[N+]1(C)C=Nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C13H18N4O2/c1-4-5-6-7-8-17(3)9-14-11-10(17)12(18)15-13(19)16(11)2/h4,9H,1,5-8H2,2-3H3/p+1
InChIKeyPJYLAHVPCSUPRT-UHFFFAOYSA-O
MW263.32 g/mol
LogP1.04
Rot. Bonds5

About 7-hex-5-enyl-3,7-dimethylpurin-7-ium-2,6-dione

7-hex-5-enyl-3,7-dimethylpurin-7-ium-2,6-dione (PubChem CID 18961904) has the molecular formula C13H19N4O2+ and a molecular weight of 263.32 g/mol. Its IUPAC name is 7-hex-5-enyl-3,7-dimethylpurin-7-ium-2,6-dione.

Molecular Properties

Compound Name7-hex-5-enyl-3,7-dimethylpurin-7-ium-2,6-dione
PubChem CID18961904
Molecular FormulaC13H19N4O2+
Molecular Weight263.32 g/mol
Exact Mass263.15
IUPAC Name7-hex-5-enyl-3,7-dimethylpurin-7-ium-2,6-dione
SMILESC=CCCCC[N+]1(C)C=Nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C13H18N4O2/c1-4-5-6-7-8-17(3)9-14-11-10(17)12(18)15-13(19)16(11)2/h4,9H,1,5-8H2,2-3H3/p+1
InChIKeyPJYLAHVPCSUPRT-UHFFFAOYSA-O
XLogP1.04
TPSA67.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 51.04
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'}

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Frequently Asked Questions

What is the IUPAC name of 7-hex-5-enyl-3,7-dimethylpurin-7-ium-2,6-dione?
The IUPAC name of 7-hex-5-enyl-3,7-dimethylpurin-7-ium-2,6-dione (CID 18961904) is 7-hex-5-enyl-3,7-dimethylpurin-7-ium-2,6-dione.
What is the SMILES notation for 7-hex-5-enyl-3,7-dimethylpurin-7-ium-2,6-dione?
The canonical SMILES for 7-hex-5-enyl-3,7-dimethylpurin-7-ium-2,6-dione is C=CCCCC[N+]1(C)C=Nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 7-hex-5-enyl-3,7-dimethylpurin-7-ium-2,6-dione?
The InChIKey is PJYLAHVPCSUPRT-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H18N4O2/c1-4-5-6-7-8-17(3)9-14-11-10(17)12(18)15-13(19)16(11)2/h4,9H,1,5-8H2,2-3H3/p+1.
What are the key properties of 7-hex-5-enyl-3,7-dimethylpurin-7-ium-2,6-dione?
7-hex-5-enyl-3,7-dimethylpurin-7-ium-2,6-dione has a molecular weight of 263.32 g/mol, XLogP of 1.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hex-5-enyl-3,7-dimethylpurin-7-ium-2,6-dione is sourced from PubChem (CID 18961904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).