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

C17H26N5O3+ — CID 73280257

IUPAC6-(2-hydroxyethyl)-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+]3CCO)N(C)C1=O
InChIInChI=1S/C17H26N5O3/c1-5-6-7-8-21-15(24)13-14(19(4)17(21)25)18-16-20(9-10-23)11(2)12(3)22(13)16/h13,23H,5-10H2,1-4H3/q+1
InChIKeyHPZXUIZJBYFPAE-UHFFFAOYSA-N
MW348.43 g/mol
LogP1.05
Rot. Bonds6

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

6-(2-hydroxyethyl)-4,7,8-trimethyl-2-pentyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione (PubChem CID 73280257) has the molecular formula C17H26N5O3+ and a molecular weight of 348.43 g/mol. Its IUPAC name is 6-(2-hydroxyethyl)-4,7,8-trimethyl-2-pentyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione.

Molecular Properties

Compound Name6-(2-hydroxyethyl)-4,7,8-trimethyl-2-pentyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione
PubChem CID73280257
Molecular FormulaC17H26N5O3+
Molecular Weight348.43 g/mol
Exact Mass348.20
IUPAC Name6-(2-hydroxyethyl)-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+]3CCO)N(C)C1=O
InChIInChI=1S/C17H26N5O3/c1-5-6-7-8-21-15(24)13-14(19(4)17(21)25)18-16-20(9-10-23)11(2)12(3)22(13)16/h13,23H,5-10H2,1-4H3/q+1
InChIKeyHPZXUIZJBYFPAE-UHFFFAOYSA-N
XLogP1.05
TPSA82.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 51.05
H-Bond Donors ≤ 51
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-hydroxyethyl)-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-propyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione
CID 73281173
6-(2-methoxyethyl)-4,7,8-trimethyl-2-pentyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione
CID 73281276
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-(2-piperidin-1-ylethyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione
CID 73327731
methyl 2-(4,7,8-trimethyl-1,3-dioxo-6-propyl-9aH-purino[7,8-a]imidazol-6-ium-2-yl)acetate
CID 78305489
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
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
2-[4,7,8-trimethyl-6-(2-methylpropyl)-1,3-dioxo-9aH-purino[7,8-a]imidazol-6-ium-2-yl]acetamide
CID 73258583
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 6-(2-hydroxyethyl)-4,7,8-trimethyl-2-pentyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione?
The IUPAC name of 6-(2-hydroxyethyl)-4,7,8-trimethyl-2-pentyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione (CID 73280257) is 6-(2-hydroxyethyl)-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-hydroxyethyl)-4,7,8-trimethyl-2-pentyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione?
The canonical SMILES for 6-(2-hydroxyethyl)-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+]3CCO)N(C)C1=O.
What is the InChIKey of 6-(2-hydroxyethyl)-4,7,8-trimethyl-2-pentyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione?
The InChIKey is HPZXUIZJBYFPAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N5O3/c1-5-6-7-8-21-15(24)13-14(19(4)17(21)25)18-16-20(9-10-23)11(2)12(3)22(13)16/h13,23H,5-10H2,1-4H3/q+1.
What are the key properties of 6-(2-hydroxyethyl)-4,7,8-trimethyl-2-pentyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione?
6-(2-hydroxyethyl)-4,7,8-trimethyl-2-pentyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione has a molecular weight of 348.43 g/mol, XLogP of 1.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-hydroxyethyl)-4,7,8-trimethyl-2-pentyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione is sourced from PubChem (CID 73280257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).