3,7-dimethyl-7-non-8-enylpurin-7-ium-2,6-dione

C16H25N4O2+ — CID 18961906

IUPAC3,7-dimethyl-7-non-8-enylpurin-7-ium-2,6-dione
SMILESC=CCCCCCCC[N+]1(C)C=Nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C16H24N4O2/c1-4-5-6-7-8-9-10-11-20(3)12-17-14-13(20)15(21)18-16(22)19(14)2/h4,12H,1,5-11H2,2-3H3/p+1
InChIKeyQRDXRJHFNQEOKW-UHFFFAOYSA-O
MW305.40 g/mol
LogP2.21
Rot. Bonds8

About 3,7-dimethyl-7-non-8-enylpurin-7-ium-2,6-dione

3,7-dimethyl-7-non-8-enylpurin-7-ium-2,6-dione (PubChem CID 18961906) has the molecular formula C16H25N4O2+ and a molecular weight of 305.40 g/mol. Its IUPAC name is 3,7-dimethyl-7-non-8-enylpurin-7-ium-2,6-dione.

Molecular Properties

Compound Name3,7-dimethyl-7-non-8-enylpurin-7-ium-2,6-dione
PubChem CID18961906
Molecular FormulaC16H25N4O2+
Molecular Weight305.40 g/mol
Exact Mass305.20
IUPAC Name3,7-dimethyl-7-non-8-enylpurin-7-ium-2,6-dione
SMILESC=CCCCCCCC[N+]1(C)C=Nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C16H24N4O2/c1-4-5-6-7-8-9-10-11-20(3)12-17-14-13(20)15(21)18-16(22)19(14)2/h4,12H,1,5-11H2,2-3H3/p+1
InChIKeyQRDXRJHFNQEOKW-UHFFFAOYSA-O
XLogP2.21
TPSA67.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 52.21
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 3,7-dimethyl-7-non-8-enylpurin-7-ium-2,6-dione?
The IUPAC name of 3,7-dimethyl-7-non-8-enylpurin-7-ium-2,6-dione (CID 18961906) is 3,7-dimethyl-7-non-8-enylpurin-7-ium-2,6-dione.
What is the SMILES notation for 3,7-dimethyl-7-non-8-enylpurin-7-ium-2,6-dione?
The canonical SMILES for 3,7-dimethyl-7-non-8-enylpurin-7-ium-2,6-dione is C=CCCCCCCC[N+]1(C)C=Nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 3,7-dimethyl-7-non-8-enylpurin-7-ium-2,6-dione?
The InChIKey is QRDXRJHFNQEOKW-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H24N4O2/c1-4-5-6-7-8-9-10-11-20(3)12-17-14-13(20)15(21)18-16(22)19(14)2/h4,12H,1,5-11H2,2-3H3/p+1.
What are the key properties of 3,7-dimethyl-7-non-8-enylpurin-7-ium-2,6-dione?
3,7-dimethyl-7-non-8-enylpurin-7-ium-2,6-dione has a molecular weight of 305.40 g/mol, XLogP of 2.21, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-7-non-8-enylpurin-7-ium-2,6-dione is sourced from PubChem (CID 18961906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).