8-[(3,5-dimethylpiperidin-1-yl)methyl]-7-(2-ethoxyethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione

C19H32N5O3+ — CID 74472413

IUPAC8-[(3,5-dimethylpiperidin-1-yl)methyl]-7-(2-ethoxyethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCCOCC[N+]1=C(CN2CC(C)CC(C)C2)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C19H32N5O3/c1-6-27-8-7-24-15(12-23-10-13(2)9-14(3)11-23)20-17-16(24)18(25)22(5)19(26)21(17)4/h13-14,16H,6-12H2,1-5H3/q+1
InChIKeyHIDCAILOKHNCME-UHFFFAOYSA-N
MW378.50 g/mol
LogP0.72
Rot. Bonds6

About 8-[(3,5-dimethylpiperidin-1-yl)methyl]-7-(2-ethoxyethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione

8-[(3,5-dimethylpiperidin-1-yl)methyl]-7-(2-ethoxyethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione (PubChem CID 74472413) has the molecular formula C19H32N5O3+ and a molecular weight of 378.50 g/mol. Its IUPAC name is 8-[(3,5-dimethylpiperidin-1-yl)methyl]-7-(2-ethoxyethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name8-[(3,5-dimethylpiperidin-1-yl)methyl]-7-(2-ethoxyethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
PubChem CID74472413
Molecular FormulaC19H32N5O3+
Molecular Weight378.50 g/mol
Exact Mass378.25
IUPAC Name8-[(3,5-dimethylpiperidin-1-yl)methyl]-7-(2-ethoxyethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCCOCC[N+]1=C(CN2CC(C)CC(C)C2)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C19H32N5O3/c1-6-27-8-7-24-15(12-23-10-13(2)9-14(3)11-23)20-17-16(24)18(25)22(5)19(26)21(17)4/h13-14,16H,6-12H2,1-5H3/q+1
InChIKeyHIDCAILOKHNCME-UHFFFAOYSA-N
XLogP0.72
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 50.72
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 8-[(3,5-dimethylpiperidin-1-yl)methyl]-7-(2-ethoxyethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione with MolForge

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Launch Full Analysis

Related Compounds

1,3-dimethyl-7-(2-morpholin-4-ylethyl)-5H-purin-7-ium-2,6-dione
CID 73157697
9-Cyclohexyl-1-methyl-3-(2-morpholin-4-ylethyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
CID 73276752
9-Cyclohexyl-1,7-dimethyl-3-(2-morpholin-4-ylethyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
CID 73279154
7-heptyl-1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione
CID 73280264
methyl 2-[8-[(2-ethylpiperidin-1-yl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetate
CID 73282323
1,3-dimethyl-7-(2-methylpropyl)-8-piperidin-1-ium-1-ylidene-5H-purine-2,6-dione
CID 73327312
1,3-dimethyl-8-(3-methylpiperidin-1-ium-1-ylidene)-7-(2-methylpropyl)-5H-purine-2,6-dione
CID 73327313
1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]-7-pentyl-5H-purin-7-ium-2,6-dione
CID 73721723
2-[8-(3,5-dimethylpiperidin-1-ium-1-ylidene)-1,3-dimethyl-2,6-dioxo-5H-purin-7-yl]acetic acid
CID 74415432
7-(3-hydroxypropyl)-1,3-dimethyl-8-[(4-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione
CID 74443556
8-[(3,5-dimethylpiperidin-1-yl)methyl]-7-(3-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 74443558
methyl 2-[1,3-dimethyl-8-[(4-methylpiperidin-1-yl)methyl]-2,6-dioxo-5H-purin-7-ium-7-yl]acetate
CID 74443564

Frequently Asked Questions

What is the IUPAC name of 8-[(3,5-dimethylpiperidin-1-yl)methyl]-7-(2-ethoxyethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The IUPAC name of 8-[(3,5-dimethylpiperidin-1-yl)methyl]-7-(2-ethoxyethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione (CID 74472413) is 8-[(3,5-dimethylpiperidin-1-yl)methyl]-7-(2-ethoxyethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 8-[(3,5-dimethylpiperidin-1-yl)methyl]-7-(2-ethoxyethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 8-[(3,5-dimethylpiperidin-1-yl)methyl]-7-(2-ethoxyethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione is CCOCC[N+]1=C(CN2CC(C)CC(C)C2)N=C2C1C(=O)N(C)C(=O)N2C.
What is the InChIKey of 8-[(3,5-dimethylpiperidin-1-yl)methyl]-7-(2-ethoxyethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The InChIKey is HIDCAILOKHNCME-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N5O3/c1-6-27-8-7-24-15(12-23-10-13(2)9-14(3)11-23)20-17-16(24)18(25)22(5)19(26)21(17)4/h13-14,16H,6-12H2,1-5H3/q+1.
What are the key properties of 8-[(3,5-dimethylpiperidin-1-yl)methyl]-7-(2-ethoxyethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
8-[(3,5-dimethylpiperidin-1-yl)methyl]-7-(2-ethoxyethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione has a molecular weight of 378.50 g/mol, XLogP of 0.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3,5-dimethylpiperidin-1-yl)methyl]-7-(2-ethoxyethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 74472413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).