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

C14H20N5O2+ — CID 78305511

IUPAC4,6,7,8-tetramethyl-2-propyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione
SMILESCCCN1C(=O)C2C(=Nc3n2c(C)c(C)[n+]3C)N(C)C1=O
InChIInChI=1S/C14H20N5O2/c1-6-7-18-12(20)10-11(17(5)14(18)21)15-13-16(4)8(2)9(3)19(10)13/h10H,6-7H2,1-5H3/q+1
InChIKeyKILOXIBWFBZPDX-UHFFFAOYSA-N
MW290.35 g/mol
LogP0.82
Rot. Bonds2

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

4,6,7,8-tetramethyl-2-propyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione (PubChem CID 78305511) has the molecular formula C14H20N5O2+ and a molecular weight of 290.35 g/mol. Its IUPAC name is 4,6,7,8-tetramethyl-2-propyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione.

Molecular Properties

Compound Name4,6,7,8-tetramethyl-2-propyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione
PubChem CID78305511
Molecular FormulaC14H20N5O2+
Molecular Weight290.35 g/mol
Exact Mass290.16
IUPAC Name4,6,7,8-tetramethyl-2-propyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione
SMILESCCCN1C(=O)C2C(=Nc3n2c(C)c(C)[n+]3C)N(C)C1=O
InChIInChI=1S/C14H20N5O2/c1-6-7-18-12(20)10-11(17(5)14(18)21)15-13-16(4)8(2)9(3)19(10)13/h10H,6-7H2,1-5H3/q+1
InChIKeyKILOXIBWFBZPDX-UHFFFAOYSA-N
XLogP0.82
TPSA61.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.35
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4,6,7,8-tetramethyl-2-(3-methylbutyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione
CID 78370325
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-(2-methylprop-2-enyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione
CID 78305513
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
6-(2-hydroxyethyl)-4,7,8-trimethyl-2-pentyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione
CID 73280257
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-methoxyethyl)-4,7,8-trimethyl-2-pentyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione
CID 73281276
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-(2-piperidin-1-ylethyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione
CID 73327731
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 4,6,7,8-tetramethyl-2-propyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione?
The IUPAC name of 4,6,7,8-tetramethyl-2-propyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione (CID 78305511) is 4,6,7,8-tetramethyl-2-propyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione.
What is the SMILES notation for 4,6,7,8-tetramethyl-2-propyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione?
The canonical SMILES for 4,6,7,8-tetramethyl-2-propyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione is CCCN1C(=O)C2C(=Nc3n2c(C)c(C)[n+]3C)N(C)C1=O.
What is the InChIKey of 4,6,7,8-tetramethyl-2-propyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione?
The InChIKey is KILOXIBWFBZPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N5O2/c1-6-7-18-12(20)10-11(17(5)14(18)21)15-13-16(4)8(2)9(3)19(10)13/h10H,6-7H2,1-5H3/q+1.
What are the key properties of 4,6,7,8-tetramethyl-2-propyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione?
4,6,7,8-tetramethyl-2-propyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione has a molecular weight of 290.35 g/mol, XLogP of 0.82, 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-propyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione is sourced from PubChem (CID 78305511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).