3-methyl-1,7-bis(5-oxohexyl)-5H-purin-7-ium-2,6-dione

C18H27N4O4+ — CID 73193745

IUPAC3-methyl-1,7-bis(5-oxohexyl)-5H-purin-7-ium-2,6-dione
SMILESCC(=O)CCCCN1C(=O)C2C(=NC=[N+]2CCCCC(C)=O)N(C)C1=O
InChIInChI=1S/C18H27N4O4/c1-13(23)8-4-6-10-21-12-19-16-15(21)17(25)22(18(26)20(16)3)11-7-5-9-14(2)24/h12,15H,4-11H2,1-3H3/q+1
InChIKeyWEKJIUFBDRYOSL-UHFFFAOYSA-N
MW363.44 g/mol
LogP1.22
Rot. Bonds10

About 3-methyl-1,7-bis(5-oxohexyl)-5H-purin-7-ium-2,6-dione

3-methyl-1,7-bis(5-oxohexyl)-5H-purin-7-ium-2,6-dione (PubChem CID 73193745) has the molecular formula C18H27N4O4+ and a molecular weight of 363.44 g/mol. Its IUPAC name is 3-methyl-1,7-bis(5-oxohexyl)-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name3-methyl-1,7-bis(5-oxohexyl)-5H-purin-7-ium-2,6-dione
PubChem CID73193745
Molecular FormulaC18H27N4O4+
Molecular Weight363.44 g/mol
Exact Mass363.20
IUPAC Name3-methyl-1,7-bis(5-oxohexyl)-5H-purin-7-ium-2,6-dione
SMILESCC(=O)CCCCN1C(=O)C2C(=NC=[N+]2CCCCC(C)=O)N(C)C1=O
InChIInChI=1S/C18H27N4O4/c1-13(23)8-4-6-10-21-12-19-16-15(21)17(25)22(18(26)20(16)3)11-7-5-9-14(2)24/h12,15H,4-11H2,1-3H3/q+1
InChIKeyWEKJIUFBDRYOSL-UHFFFAOYSA-N
XLogP1.22
TPSA90.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1,7-bis(5-oxohexyl)-5H-purin-7-ium-2,6-dione?
The IUPAC name of 3-methyl-1,7-bis(5-oxohexyl)-5H-purin-7-ium-2,6-dione (CID 73193745) is 3-methyl-1,7-bis(5-oxohexyl)-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 3-methyl-1,7-bis(5-oxohexyl)-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 3-methyl-1,7-bis(5-oxohexyl)-5H-purin-7-ium-2,6-dione is CC(=O)CCCCN1C(=O)C2C(=NC=[N+]2CCCCC(C)=O)N(C)C1=O.
What is the InChIKey of 3-methyl-1,7-bis(5-oxohexyl)-5H-purin-7-ium-2,6-dione?
The InChIKey is WEKJIUFBDRYOSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N4O4/c1-13(23)8-4-6-10-21-12-19-16-15(21)17(25)22(18(26)20(16)3)11-7-5-9-14(2)24/h12,15H,4-11H2,1-3H3/q+1.
What are the key properties of 3-methyl-1,7-bis(5-oxohexyl)-5H-purin-7-ium-2,6-dione?
3-methyl-1,7-bis(5-oxohexyl)-5H-purin-7-ium-2,6-dione has a molecular weight of 363.44 g/mol, XLogP of 1.22, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1,7-bis(5-oxohexyl)-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 73193745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).