7-[5-(dimethylamino)hexyl]-3,7-dimethylpurin-7-ium-2,6-dione

C15H26N5O2+ — CID 54272657

IUPAC7-[5-(dimethylamino)hexyl]-3,7-dimethylpurin-7-ium-2,6-dione
SMILESCC(CCCC[N+]1(C)C=Nc2c1c(=O)[nH]c(=O)n2C)N(C)C
InChIInChI=1S/C15H25N5O2/c1-11(18(2)3)8-6-7-9-20(5)10-16-13-12(20)14(21)17-15(22)19(13)4/h10-11H,6-9H2,1-5H3/p+1
InChIKeyAWICPQCPZZQAKT-UHFFFAOYSA-O
MW308.41 g/mol
LogP0.80
Rot. Bonds6

About 7-[5-(dimethylamino)hexyl]-3,7-dimethylpurin-7-ium-2,6-dione

7-[5-(dimethylamino)hexyl]-3,7-dimethylpurin-7-ium-2,6-dione (PubChem CID 54272657) has the molecular formula C15H26N5O2+ and a molecular weight of 308.41 g/mol. Its IUPAC name is 7-[5-(dimethylamino)hexyl]-3,7-dimethylpurin-7-ium-2,6-dione.

Molecular Properties

Compound Name7-[5-(dimethylamino)hexyl]-3,7-dimethylpurin-7-ium-2,6-dione
PubChem CID54272657
Molecular FormulaC15H26N5O2+
Molecular Weight308.41 g/mol
Exact Mass308.21
IUPAC Name7-[5-(dimethylamino)hexyl]-3,7-dimethylpurin-7-ium-2,6-dione
SMILESCC(CCCC[N+]1(C)C=Nc2c1c(=O)[nH]c(=O)n2C)N(C)C
InChIInChI=1S/C15H25N5O2/c1-11(18(2)3)8-6-7-9-20(5)10-16-13-12(20)14(21)17-15(22)19(13)4/h10-11H,6-9H2,1-5H3/p+1
InChIKeyAWICPQCPZZQAKT-UHFFFAOYSA-O
XLogP0.80
TPSA70.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 50.80
H-Bond Donors ≤ 51
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-(dimethylamino)hexyl]-3,7-dimethylpurin-7-ium-2,6-dione?
The IUPAC name of 7-[5-(dimethylamino)hexyl]-3,7-dimethylpurin-7-ium-2,6-dione (CID 54272657) is 7-[5-(dimethylamino)hexyl]-3,7-dimethylpurin-7-ium-2,6-dione.
What is the SMILES notation for 7-[5-(dimethylamino)hexyl]-3,7-dimethylpurin-7-ium-2,6-dione?
The canonical SMILES for 7-[5-(dimethylamino)hexyl]-3,7-dimethylpurin-7-ium-2,6-dione is CC(CCCC[N+]1(C)C=Nc2c1c(=O)[nH]c(=O)n2C)N(C)C.
What is the InChIKey of 7-[5-(dimethylamino)hexyl]-3,7-dimethylpurin-7-ium-2,6-dione?
The InChIKey is AWICPQCPZZQAKT-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H25N5O2/c1-11(18(2)3)8-6-7-9-20(5)10-16-13-12(20)14(21)17-15(22)19(13)4/h10-11H,6-9H2,1-5H3/p+1.
What are the key properties of 7-[5-(dimethylamino)hexyl]-3,7-dimethylpurin-7-ium-2,6-dione?
7-[5-(dimethylamino)hexyl]-3,7-dimethylpurin-7-ium-2,6-dione has a molecular weight of 308.41 g/mol, XLogP of 0.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-(dimethylamino)hexyl]-3,7-dimethylpurin-7-ium-2,6-dione is sourced from PubChem (CID 54272657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).