1,3-dimethyl-8-(4-methylpiperidin-1-ium-1-ylidene)purine-2,6-dione

C13H18N5O2+ — CID 78206285

IUPAC1,3-dimethyl-8-(4-methylpiperidin-1-ium-1-ylidene)purine-2,6-dione
SMILESCC1CC[N+](=C2N=c3c(=O)n(C)c(=O)n(C)c3=N2)CC1
InChIInChI=1S/C13H18N5O2/c1-8-4-6-18(7-5-8)12-14-9-10(15-12)16(2)13(20)17(3)11(9)19/h8H,4-7H2,1-3H3/q+1
InChIKeyXCDUMFBGXGRNKT-UHFFFAOYSA-N
MW276.32 g/mol
LogP-1.86
Rot. Bonds

About 1,3-dimethyl-8-(4-methylpiperidin-1-ium-1-ylidene)purine-2,6-dione

1,3-dimethyl-8-(4-methylpiperidin-1-ium-1-ylidene)purine-2,6-dione (PubChem CID 78206285) has the molecular formula C13H18N5O2+ and a molecular weight of 276.32 g/mol. Its IUPAC name is 1,3-dimethyl-8-(4-methylpiperidin-1-ium-1-ylidene)purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-8-(4-methylpiperidin-1-ium-1-ylidene)purine-2,6-dione
PubChem CID78206285
Molecular FormulaC13H18N5O2+
Molecular Weight276.32 g/mol
Exact Mass276.15
IUPAC Name1,3-dimethyl-8-(4-methylpiperidin-1-ium-1-ylidene)purine-2,6-dione
SMILESCC1CC[N+](=C2N=c3c(=O)n(C)c(=O)n(C)c3=N2)CC1
InChIInChI=1S/C13H18N5O2/c1-8-4-6-18(7-5-8)12-14-9-10(15-12)16(2)13(20)17(3)11(9)19/h8H,4-7H2,1-3H3/q+1
InChIKeyXCDUMFBGXGRNKT-UHFFFAOYSA-N
XLogP-1.86
TPSA71.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 5-1.86
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

1',3'-dimethylspiro[cyclohexane-1,8'-purine]-2',6'(1'H,3'H)-dione
CID 619179
1-methyl-3-(2-methylpropyl)-8H-purine-2,6-dione
CID 23586066
8-cyclopentyl-1,3-dipropyl-4H-purine-2,6-dione
CID 24870787
8-cyclopentyl-1,3-dimethyl-4H-purine-2,6-dione
CID 24870830
1-Hexyl-3-methylpurine-2,6,8-trione
CID 69697300
8-cyclobutyl-1,3-dimethyl-4H-purine-2,6-dione
CID 21117180
1,3,8-Trimethyl-8-propan-2-ylpurine-2,6-dione
CID 24156896
1-[(1,3-Dimethyl-2,6-dioxopurin-3-ium-8-yl)methyl]piperidine-4-carboxamide
CID 73282361
8-[(3,5-Dimethylpiperidin-1-yl)methyl]-1,3-dimethylpurin-3-ium-2,6-dione
CID 73282870
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

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-8-(4-methylpiperidin-1-ium-1-ylidene)purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-8-(4-methylpiperidin-1-ium-1-ylidene)purine-2,6-dione (CID 78206285) is 1,3-dimethyl-8-(4-methylpiperidin-1-ium-1-ylidene)purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-8-(4-methylpiperidin-1-ium-1-ylidene)purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-8-(4-methylpiperidin-1-ium-1-ylidene)purine-2,6-dione is CC1CC[N+](=C2N=c3c(=O)n(C)c(=O)n(C)c3=N2)CC1.
What is the InChIKey of 1,3-dimethyl-8-(4-methylpiperidin-1-ium-1-ylidene)purine-2,6-dione?
The InChIKey is XCDUMFBGXGRNKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N5O2/c1-8-4-6-18(7-5-8)12-14-9-10(15-12)16(2)13(20)17(3)11(9)19/h8H,4-7H2,1-3H3/q+1.
What are the key properties of 1,3-dimethyl-8-(4-methylpiperidin-1-ium-1-ylidene)purine-2,6-dione?
1,3-dimethyl-8-(4-methylpiperidin-1-ium-1-ylidene)purine-2,6-dione has a molecular weight of 276.32 g/mol, XLogP of -1.86, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-8-(4-methylpiperidin-1-ium-1-ylidene)purine-2,6-dione is sourced from PubChem (CID 78206285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).