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

C18H28N5O3+ — CID 73281276

IUPAC6-(2-methoxyethyl)-4,7,8-trimethyl-2-pentyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione
SMILESCCCCCN1C(=O)C2C(=Nc3n2c(C)c(C)[n+]3CCOC)N(C)C1=O
InChIInChI=1S/C18H28N5O3/c1-6-7-8-9-22-16(24)14-15(20(4)18(22)25)19-17-21(10-11-26-5)12(2)13(3)23(14)17/h14H,6-11H2,1-5H3/q+1
InChIKeyVKCKSLAZNKBQRT-UHFFFAOYSA-N
MW362.45 g/mol
LogP1.71
Rot. Bonds7

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

6-(2-methoxyethyl)-4,7,8-trimethyl-2-pentyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione (PubChem CID 73281276) has the molecular formula C18H28N5O3+ and a molecular weight of 362.45 g/mol. Its IUPAC name is 6-(2-methoxyethyl)-4,7,8-trimethyl-2-pentyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione.

Molecular Properties

Compound Name6-(2-methoxyethyl)-4,7,8-trimethyl-2-pentyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione
PubChem CID73281276
Molecular FormulaC18H28N5O3+
Molecular Weight362.45 g/mol
Exact Mass362.22
IUPAC Name6-(2-methoxyethyl)-4,7,8-trimethyl-2-pentyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione
SMILESCCCCCN1C(=O)C2C(=Nc3n2c(C)c(C)[n+]3CCOC)N(C)C1=O
InChIInChI=1S/C18H28N5O3/c1-6-7-8-9-22-16(24)14-15(20(4)18(22)25)19-17-21(10-11-26-5)12(2)13(3)23(14)17/h14H,6-11H2,1-5H3/q+1
InChIKeyVKCKSLAZNKBQRT-UHFFFAOYSA-N
XLogP1.71
TPSA71.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 51.71
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'}

Analyze 6-(2-methoxyethyl)-4,7,8-trimethyl-2-pentyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione with MolForge

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Related Compounds

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)-2,4,7,8-tetramethyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione
CID 78370935
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
6-(2-methoxyethyl)-4,7,8-trimethyl-2-(2-morpholin-4-ylethyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione
CID 73328407
6-butyl-2-ethyl-4,7,8-trimethyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione
CID 73281441
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-hydroxyethyl)-4,7,8-trimethyl-2-propyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione
CID 73281173
methyl 2-(4,7,8-trimethyl-1,3-dioxo-6-propyl-9aH-purino[7,8-a]imidazol-6-ium-2-yl)acetate
CID 78305489
methyl 2-[6-(2-methoxyethyl)-4,7,8-trimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-6-ium-2-yl]propanoate
CID 73328405
4,7,8-trimethyl-2-prop-2-enyl-6-propyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione
CID 78305481
4,6,7,8-tetramethyl-2-propyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione
CID 78305511
4,7,8-trimethyl-6-prop-2-enyl-2-propyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione
CID 78305465

Frequently Asked Questions

What is the IUPAC name of 6-(2-methoxyethyl)-4,7,8-trimethyl-2-pentyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione?
The IUPAC name of 6-(2-methoxyethyl)-4,7,8-trimethyl-2-pentyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione (CID 73281276) is 6-(2-methoxyethyl)-4,7,8-trimethyl-2-pentyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione.
What is the SMILES notation for 6-(2-methoxyethyl)-4,7,8-trimethyl-2-pentyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione?
The canonical SMILES for 6-(2-methoxyethyl)-4,7,8-trimethyl-2-pentyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione is CCCCCN1C(=O)C2C(=Nc3n2c(C)c(C)[n+]3CCOC)N(C)C1=O.
What is the InChIKey of 6-(2-methoxyethyl)-4,7,8-trimethyl-2-pentyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione?
The InChIKey is VKCKSLAZNKBQRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N5O3/c1-6-7-8-9-22-16(24)14-15(20(4)18(22)25)19-17-21(10-11-26-5)12(2)13(3)23(14)17/h14H,6-11H2,1-5H3/q+1.
What are the key properties of 6-(2-methoxyethyl)-4,7,8-trimethyl-2-pentyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione?
6-(2-methoxyethyl)-4,7,8-trimethyl-2-pentyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione has a molecular weight of 362.45 g/mol, XLogP of 1.71, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methoxyethyl)-4,7,8-trimethyl-2-pentyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione is sourced from PubChem (CID 73281276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).