4,7,8-trimethyl-2-prop-2-enyl-6-propyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione

C16H22N5O2+ — CID 78305481

IUPAC4,7,8-trimethyl-2-prop-2-enyl-6-propyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione
SMILESC=CCN1C(=O)C2C(=Nc3n2c(C)c(C)[n+]3CCC)N(C)C1=O
InChIInChI=1S/C16H22N5O2/c1-6-8-19-10(3)11(4)21-12-13(17-15(19)21)18(5)16(23)20(9-7-2)14(12)22/h7,12H,2,6,8-9H2,1,3-5H3/q+1
InChIKeyJKNYMFJYPKAMMB-UHFFFAOYSA-N
MW316.39 g/mol
LogP1.47
Rot. Bonds4

About 4,7,8-trimethyl-2-prop-2-enyl-6-propyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione

4,7,8-trimethyl-2-prop-2-enyl-6-propyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione (PubChem CID 78305481) has the molecular formula C16H22N5O2+ and a molecular weight of 316.39 g/mol. Its IUPAC name is 4,7,8-trimethyl-2-prop-2-enyl-6-propyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione.

Molecular Properties

Compound Name4,7,8-trimethyl-2-prop-2-enyl-6-propyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione
PubChem CID78305481
Molecular FormulaC16H22N5O2+
Molecular Weight316.39 g/mol
Exact Mass316.18
IUPAC Name4,7,8-trimethyl-2-prop-2-enyl-6-propyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione
SMILESC=CCN1C(=O)C2C(=Nc3n2c(C)c(C)[n+]3CCC)N(C)C1=O
InChIInChI=1S/C16H22N5O2/c1-6-8-19-10(3)11(4)21-12-13(17-15(19)21)18(5)16(23)20(9-7-2)14(12)22/h7,12H,2,6,8-9H2,1,3-5H3/q+1
InChIKeyJKNYMFJYPKAMMB-UHFFFAOYSA-N
XLogP1.47
TPSA61.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 51.47
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'}

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Related Compounds

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
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
6-(2-hydroxyethyl)-4,7,8-trimethyl-2-pentyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione
CID 73280257
6-(2-methoxyethyl)-4,7,8-trimethyl-2-pentyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione
CID 73281276
4,6,7,8-tetramethyl-2-propyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione
CID 78305511
6-cyclopentyl-4,7,8-trimethyl-2-prop-2-enyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78411556
6-(2-hydroxyethyl)-4,7,8-trimethyl-2-(2-piperidin-1-ylethyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione
CID 73327731
6-(2-methoxyethyl)-2,4,7,8-tetramethyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione
CID 78370935
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
6-(2-methoxyethyl)-4,7,8-trimethyl-2-(2-piperidin-1-ylethyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione
CID 74688018

Frequently Asked Questions

What is the IUPAC name of 4,7,8-trimethyl-2-prop-2-enyl-6-propyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione?
The IUPAC name of 4,7,8-trimethyl-2-prop-2-enyl-6-propyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione (CID 78305481) is 4,7,8-trimethyl-2-prop-2-enyl-6-propyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione.
What is the SMILES notation for 4,7,8-trimethyl-2-prop-2-enyl-6-propyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione?
The canonical SMILES for 4,7,8-trimethyl-2-prop-2-enyl-6-propyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione is C=CCN1C(=O)C2C(=Nc3n2c(C)c(C)[n+]3CCC)N(C)C1=O.
What is the InChIKey of 4,7,8-trimethyl-2-prop-2-enyl-6-propyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione?
The InChIKey is JKNYMFJYPKAMMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N5O2/c1-6-8-19-10(3)11(4)21-12-13(17-15(19)21)18(5)16(23)20(9-7-2)14(12)22/h7,12H,2,6,8-9H2,1,3-5H3/q+1.
What are the key properties of 4,7,8-trimethyl-2-prop-2-enyl-6-propyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione?
4,7,8-trimethyl-2-prop-2-enyl-6-propyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione has a molecular weight of 316.39 g/mol, XLogP of 1.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7,8-trimethyl-2-prop-2-enyl-6-propyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione is sourced from PubChem (CID 78305481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).