1,3-dimethyl-7-(2-methylpropyl)-8-piperidin-1-ium-1-ylidene-5H-purine-2,6-dione

C16H26N5O2+ — CID 73327312

IUPAC1,3-dimethyl-7-(2-methylpropyl)-8-piperidin-1-ium-1-ylidene-5H-purine-2,6-dione
SMILESCC(C)CN1C(=[N+]2CCCCC2)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C16H26N5O2/c1-11(2)10-21-12-13(18(3)16(23)19(4)14(12)22)17-15(21)20-8-6-5-7-9-20/h11-12H,5-10H2,1-4H3/q+1
InChIKeyMKFZOJQAXQBIHF-UHFFFAOYSA-N
MW320.42 g/mol
LogP0.80
Rot. Bonds2

About 1,3-dimethyl-7-(2-methylpropyl)-8-piperidin-1-ium-1-ylidene-5H-purine-2,6-dione

1,3-dimethyl-7-(2-methylpropyl)-8-piperidin-1-ium-1-ylidene-5H-purine-2,6-dione (PubChem CID 73327312) has the molecular formula C16H26N5O2+ and a molecular weight of 320.42 g/mol. Its IUPAC name is 1,3-dimethyl-7-(2-methylpropyl)-8-piperidin-1-ium-1-ylidene-5H-purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-7-(2-methylpropyl)-8-piperidin-1-ium-1-ylidene-5H-purine-2,6-dione
PubChem CID73327312
Molecular FormulaC16H26N5O2+
Molecular Weight320.42 g/mol
Exact Mass320.21
IUPAC Name1,3-dimethyl-7-(2-methylpropyl)-8-piperidin-1-ium-1-ylidene-5H-purine-2,6-dione
SMILESCC(C)CN1C(=[N+]2CCCCC2)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C16H26N5O2/c1-11(2)10-21-12-13(18(3)16(23)19(4)14(12)22)17-15(21)20-8-6-5-7-9-20/h11-12H,5-10H2,1-4H3/q+1
InChIKeyMKFZOJQAXQBIHF-UHFFFAOYSA-N
XLogP0.80
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.42
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1,3-dimethyl-7-(2-methylpropyl)-8-piperidin-1-ium-1-ylidene-5H-purine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-methyl-3-(2-methylpropyl)-5H-purine-2,6-dione
CID 24870675
1,3-Dimethyl-7-(4-methylpentyl)-4,5-dihydropurine-2,6-dione
CID 20593838
8-cyclopentyl-1,3-dipropyl-5H-purine-2,6-dione
CID 44820639
N,N-diethyl-4-(1,3,7-trimethyl-2,6-dioxo-8-propyl-5H-purin-4-yl)piperazine-1-carboxamide;hydrochloride
CID 67592023
1,3-Dimethyl-7-(3-methylpentyl)-4,5-dihydropurine-2,6-dione
CID 91531086
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-tert-butyl-3-ethyl-1-propyl-5H-purine-2,6-dione
CID 153310945
1,3-Dimethyl-7-(4-methylpentyl)-4,5-dihydropurine-2,6-dione;1-methyl-2-propan-2-ylpiperidine
CID 162053274
8-(dimethylamino)-3-ethyl-1-propyl-5H-purine-2,6-dione
CID 163663150

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-(2-methylpropyl)-8-piperidin-1-ium-1-ylidene-5H-purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-7-(2-methylpropyl)-8-piperidin-1-ium-1-ylidene-5H-purine-2,6-dione (CID 73327312) is 1,3-dimethyl-7-(2-methylpropyl)-8-piperidin-1-ium-1-ylidene-5H-purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-7-(2-methylpropyl)-8-piperidin-1-ium-1-ylidene-5H-purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-7-(2-methylpropyl)-8-piperidin-1-ium-1-ylidene-5H-purine-2,6-dione is CC(C)CN1C(=[N+]2CCCCC2)N=C2C1C(=O)N(C)C(=O)N2C.
What is the InChIKey of 1,3-dimethyl-7-(2-methylpropyl)-8-piperidin-1-ium-1-ylidene-5H-purine-2,6-dione?
The InChIKey is MKFZOJQAXQBIHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N5O2/c1-11(2)10-21-12-13(18(3)16(23)19(4)14(12)22)17-15(21)20-8-6-5-7-9-20/h11-12H,5-10H2,1-4H3/q+1.
What are the key properties of 1,3-dimethyl-7-(2-methylpropyl)-8-piperidin-1-ium-1-ylidene-5H-purine-2,6-dione?
1,3-dimethyl-7-(2-methylpropyl)-8-piperidin-1-ium-1-ylidene-5H-purine-2,6-dione has a molecular weight of 320.42 g/mol, XLogP of 0.80, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-(2-methylpropyl)-8-piperidin-1-ium-1-ylidene-5H-purine-2,6-dione is sourced from PubChem (CID 73327312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).