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

C16H22N5O3+ — CID 78305242

IUPAC6-(2-methoxyethyl)-4,7-dimethyl-2-(2-methylprop-2-enyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
SMILESC=C(C)CN1C(=O)C2C(=Nc3n(CCOC)c(C)c[n+]32)N(C)C1=O
InChIInChI=1S/C16H22N5O3/c1-10(2)8-21-14(22)12-13(18(4)16(21)23)17-15-19(6-7-24-5)11(3)9-20(12)15/h9,12H,1,6-8H2,2-5H3/q+1
InChIKeyFWRRLIRGRBZGCY-UHFFFAOYSA-N
MW332.38 g/mol
LogP0.79
Rot. Bonds5

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

6-(2-methoxyethyl)-4,7-dimethyl-2-(2-methylprop-2-enyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione (PubChem CID 78305242) has the molecular formula C16H22N5O3+ and a molecular weight of 332.38 g/mol. Its IUPAC name is 6-(2-methoxyethyl)-4,7-dimethyl-2-(2-methylprop-2-enyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione.

Molecular Properties

Compound Name6-(2-methoxyethyl)-4,7-dimethyl-2-(2-methylprop-2-enyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
PubChem CID78305242
Molecular FormulaC16H22N5O3+
Molecular Weight332.38 g/mol
Exact Mass332.17
IUPAC Name6-(2-methoxyethyl)-4,7-dimethyl-2-(2-methylprop-2-enyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
SMILESC=C(C)CN1C(=O)C2C(=Nc3n(CCOC)c(C)c[n+]32)N(C)C1=O
InChIInChI=1S/C16H22N5O3/c1-10(2)8-21-14(22)12-13(18(4)16(21)23)17-15-19(6-7-24-5)11(3)9-20(12)15/h9,12H,1,6-8H2,2-5H3/q+1
InChIKeyFWRRLIRGRBZGCY-UHFFFAOYSA-N
XLogP0.79
TPSA71.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2,6-bis(2-methoxyethyl)-4,7-dimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 73328374
methyl 2-[6-(3-methoxypropyl)-4,7-dimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-2-yl]acetate
CID 73328385
6-(3-methoxypropyl)-4,7-dimethyl-2-prop-2-enyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 73328381
4,7-dimethyl-2-(2-oxopropyl)-6-prop-2-enyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78413521
methyl 3-(4,7-dimethyl-1,3-dioxo-6-propyl-9aH-purino[7,8-a]imidazol-9-ium-2-yl)propanoate
CID 73326742
2-butyl-6-ethyl-4,7-dimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 73281012
6-(2-hydroxyethyl)-4,7-dimethyl-2-(2-morpholin-4-ylethyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 73328672
ethyl 2-[4,7-dimethyl-2-(3-methylbutyl)-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-6-yl]acetate
CID 73281605
6-ethyl-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 73326730
6-butyl-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 85441007
ethyl 4-[4,7-dimethyl-1,3-dioxo-2-(2-oxopropyl)-9aH-purino[7,8-a]imidazol-9-ium-6-yl]benzoate
CID 78370450
6-(furan-2-ylmethyl)-4,7-dimethyl-2-phenacyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 73452004

Frequently Asked Questions

What is the IUPAC name of 6-(2-methoxyethyl)-4,7-dimethyl-2-(2-methylprop-2-enyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione?
The IUPAC name of 6-(2-methoxyethyl)-4,7-dimethyl-2-(2-methylprop-2-enyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione (CID 78305242) is 6-(2-methoxyethyl)-4,7-dimethyl-2-(2-methylprop-2-enyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione.
What is the SMILES notation for 6-(2-methoxyethyl)-4,7-dimethyl-2-(2-methylprop-2-enyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione?
The canonical SMILES for 6-(2-methoxyethyl)-4,7-dimethyl-2-(2-methylprop-2-enyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione is C=C(C)CN1C(=O)C2C(=Nc3n(CCOC)c(C)c[n+]32)N(C)C1=O.
What is the InChIKey of 6-(2-methoxyethyl)-4,7-dimethyl-2-(2-methylprop-2-enyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione?
The InChIKey is FWRRLIRGRBZGCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N5O3/c1-10(2)8-21-14(22)12-13(18(4)16(21)23)17-15-19(6-7-24-5)11(3)9-20(12)15/h9,12H,1,6-8H2,2-5H3/q+1.
What are the key properties of 6-(2-methoxyethyl)-4,7-dimethyl-2-(2-methylprop-2-enyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione?
6-(2-methoxyethyl)-4,7-dimethyl-2-(2-methylprop-2-enyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione has a molecular weight of 332.38 g/mol, XLogP of 0.79, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methoxyethyl)-4,7-dimethyl-2-(2-methylprop-2-enyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione is sourced from PubChem (CID 78305242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).