7-butyl-1,3-dimethyl-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-2,6-dione

C17H28N5O2+ — CID 74483287

IUPAC7-butyl-1,3-dimethyl-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-2,6-dione
SMILESCCCC[N+]1=C(CN2CCCCC2)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C17H28N5O2/c1-4-5-11-22-13(12-21-9-7-6-8-10-21)18-15-14(22)16(23)20(3)17(24)19(15)2/h14H,4-12H2,1-3H3/q+1
InChIKeyZFQSDBPPPYLYQR-UHFFFAOYSA-N
MW334.44 g/mol
LogP0.99
Rot. Bonds5

About 7-butyl-1,3-dimethyl-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-2,6-dione

7-butyl-1,3-dimethyl-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-2,6-dione (PubChem CID 74483287) has the molecular formula C17H28N5O2+ and a molecular weight of 334.44 g/mol. Its IUPAC name is 7-butyl-1,3-dimethyl-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name7-butyl-1,3-dimethyl-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-2,6-dione
PubChem CID74483287
Molecular FormulaC17H28N5O2+
Molecular Weight334.44 g/mol
Exact Mass334.22
IUPAC Name7-butyl-1,3-dimethyl-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-2,6-dione
SMILESCCCC[N+]1=C(CN2CCCCC2)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C17H28N5O2/c1-4-5-11-22-13(12-21-9-7-6-8-10-21)18-15-14(22)16(23)20(3)17(24)19(15)2/h14H,4-12H2,1-3H3/q+1
InChIKeyZFQSDBPPPYLYQR-UHFFFAOYSA-N
XLogP0.99
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 50.99
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

9-(2-Bromoethyl)-1,3-dimethyltetrahydropyrimido[2,1-f]purinedione
CID 129834678
8-Heptyl-1,3,7-trimethyl-3,4,5,7-tetrahydro-1H-purine-2,6-dione
CID 172407524
1,3-dimethyl-7-[2-oxo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]-5H-purin-7-ium-2,6-dione
CID 75355061
N,N-diethyl-4-(1,3,7-trimethyl-2,6-dioxo-8-propyl-5H-purin-4-yl)piperazine-1-carboxamide;hydrochloride
CID 67592023
4-Amino-1,3-dimethyl-8-(2-piperazin-1-ylbutyl)purine-2,6-dione
CID 118467449
8-[[4-(Cyclopropanecarbonyl)piperazin-1-yl]methyl]-1,3,7-trimethyl-4,5-dihydropurine-2,6-dione
CID 145089580
1,3,7-Trimethyl-8-propan-2-yl-4,5-dihydropurine-2,6-dione
CID 153137216
8-(dimethylamino)-3-ethyl-1-propyl-5H-purine-2,6-dione
CID 163663150
N,N-diethyl-4-[3-(1,3,7-trimethyl-2,6-dioxo-4,5-dihydropurin-8-yl)propyl]piperazine-1-carboxamide
CID 9866870
3-[(5S)-5-(dimethylamino)hexyl]-1,9-dimethyl-6,7,8,10a-tetrahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 9969069
2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)-N-(3-piperidin-1-ylpropyl)acetamide
CID 53237793
9-butyl-1,3-dipropyl-6,7,8,10a-tetrahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 60167500

Frequently Asked Questions

What is the IUPAC name of 7-butyl-1,3-dimethyl-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-2,6-dione?
The IUPAC name of 7-butyl-1,3-dimethyl-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-2,6-dione (CID 74483287) is 7-butyl-1,3-dimethyl-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 7-butyl-1,3-dimethyl-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 7-butyl-1,3-dimethyl-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-2,6-dione is CCCC[N+]1=C(CN2CCCCC2)N=C2C1C(=O)N(C)C(=O)N2C.
What is the InChIKey of 7-butyl-1,3-dimethyl-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-2,6-dione?
The InChIKey is ZFQSDBPPPYLYQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N5O2/c1-4-5-11-22-13(12-21-9-7-6-8-10-21)18-15-14(22)16(23)20(3)17(24)19(15)2/h14H,4-12H2,1-3H3/q+1.
What are the key properties of 7-butyl-1,3-dimethyl-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-2,6-dione?
7-butyl-1,3-dimethyl-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-2,6-dione has a molecular weight of 334.44 g/mol, XLogP of 0.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butyl-1,3-dimethyl-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 74483287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).