4,6,7,8-tetramethyl-2-(2-methylprop-2-enyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione

C15H20N5O2+ — CID 78305513

IUPAC4,6,7,8-tetramethyl-2-(2-methylprop-2-enyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione
SMILESC=C(C)CN1C(=O)C2C(=Nc3n2c(C)c(C)[n+]3C)N(C)C1=O
InChIInChI=1S/C15H20N5O2/c1-8(2)7-19-13(21)11-12(18(6)15(19)22)16-14-17(5)9(3)10(4)20(11)14/h11H,1,7H2,2-6H3/q+1
InChIKeyPRQRIHTWGQXYSU-UHFFFAOYSA-N
MW302.36 g/mol
LogP0.98
Rot. Bonds2

About 4,6,7,8-tetramethyl-2-(2-methylprop-2-enyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione

4,6,7,8-tetramethyl-2-(2-methylprop-2-enyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione (PubChem CID 78305513) has the molecular formula C15H20N5O2+ and a molecular weight of 302.36 g/mol. Its IUPAC name is 4,6,7,8-tetramethyl-2-(2-methylprop-2-enyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione.

Molecular Properties

Compound Name4,6,7,8-tetramethyl-2-(2-methylprop-2-enyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione
PubChem CID78305513
Molecular FormulaC15H20N5O2+
Molecular Weight302.36 g/mol
Exact Mass302.16
IUPAC Name4,6,7,8-tetramethyl-2-(2-methylprop-2-enyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione
SMILESC=C(C)CN1C(=O)C2C(=Nc3n2c(C)c(C)[n+]3C)N(C)C1=O
InChIInChI=1S/C15H20N5O2/c1-8(2)7-19-13(21)11-12(18(6)15(19)22)16-14-17(5)9(3)10(4)20(11)14/h11H,1,7H2,2-6H3/q+1
InChIKeyPRQRIHTWGQXYSU-UHFFFAOYSA-N
XLogP0.98
TPSA61.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4,6,7,8-tetramethyl-2-(2-methylprop-2-enyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,6,7,8-tetramethyl-2-(2-oxopropyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione
CID 78305524
4,6,7,8-tetramethyl-2-propyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione
CID 78305511
4,6,7,8-tetramethyl-2-(3-methylbutyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione
CID 78370325
2-[4,7,8-trimethyl-6-(2-methylpropyl)-1,3-dioxo-9aH-purino[7,8-a]imidazol-6-ium-2-yl]acetamide
CID 73258583
methyl 2-(4,7,8-trimethyl-1,3-dioxo-6-propyl-9aH-purino[7,8-a]imidazol-6-ium-2-yl)acetate
CID 78305489
6-(2-hydroxyethyl)-4,7,8-trimethyl-2-propyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione
CID 73281173
4,7,8-trimethyl-6-prop-2-enyl-2-propyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione
CID 78305465
6-butyl-2-ethyl-4,7,8-trimethyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione
CID 73281441
4,7,8-trimethyl-2-prop-2-enyl-6-propyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione
CID 78305481
6-(2-hydroxyethyl)-4,7,8-trimethyl-2-pentyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione
CID 73280257
ethyl 2-[6-(3-methoxypropyl)-4,7,8-trimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-6-ium-2-yl]acetate
CID 73328403
2-[4,7,8-trimethyl-6-(3-morpholin-4-ylpropyl)-1,3-dioxo-9aH-purino[7,8-a]imidazol-6-ium-2-yl]acetamide
CID 73283272

Frequently Asked Questions

What is the IUPAC name of 4,6,7,8-tetramethyl-2-(2-methylprop-2-enyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione?
The IUPAC name of 4,6,7,8-tetramethyl-2-(2-methylprop-2-enyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione (CID 78305513) is 4,6,7,8-tetramethyl-2-(2-methylprop-2-enyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione.
What is the SMILES notation for 4,6,7,8-tetramethyl-2-(2-methylprop-2-enyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione?
The canonical SMILES for 4,6,7,8-tetramethyl-2-(2-methylprop-2-enyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione is C=C(C)CN1C(=O)C2C(=Nc3n2c(C)c(C)[n+]3C)N(C)C1=O.
What is the InChIKey of 4,6,7,8-tetramethyl-2-(2-methylprop-2-enyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione?
The InChIKey is PRQRIHTWGQXYSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N5O2/c1-8(2)7-19-13(21)11-12(18(6)15(19)22)16-14-17(5)9(3)10(4)20(11)14/h11H,1,7H2,2-6H3/q+1.
What are the key properties of 4,6,7,8-tetramethyl-2-(2-methylprop-2-enyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione?
4,6,7,8-tetramethyl-2-(2-methylprop-2-enyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione has a molecular weight of 302.36 g/mol, XLogP of 0.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6,7,8-tetramethyl-2-(2-methylprop-2-enyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione is sourced from PubChem (CID 78305513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).