1,3-dimethyl-8-piperidin-1-ium-1-ylidenepurine-2,6-dione

C12H16N5O2+ — CID 78175543

IUPAC1,3-dimethyl-8-piperidin-1-ium-1-ylidenepurine-2,6-dione
SMILESCn1c(=O)c2c(n(C)c1=O)=NC(=[N+]1CCCCC1)N=2
InChIInChI=1S/C12H16N5O2/c1-15-9-8(10(18)16(2)12(15)19)13-11(14-9)17-6-4-3-5-7-17/h3-7H2,1-2H3/q+1
InChIKeyNYZOIDSVMJUZIT-UHFFFAOYSA-N
MW262.29 g/mol
LogP-2.11
Rot. Bonds

About 1,3-dimethyl-8-piperidin-1-ium-1-ylidenepurine-2,6-dione

1,3-dimethyl-8-piperidin-1-ium-1-ylidenepurine-2,6-dione (PubChem CID 78175543) has the molecular formula C12H16N5O2+ and a molecular weight of 262.29 g/mol. Its IUPAC name is 1,3-dimethyl-8-piperidin-1-ium-1-ylidenepurine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-8-piperidin-1-ium-1-ylidenepurine-2,6-dione
PubChem CID78175543
Molecular FormulaC12H16N5O2+
Molecular Weight262.29 g/mol
Exact Mass262.13
IUPAC Name1,3-dimethyl-8-piperidin-1-ium-1-ylidenepurine-2,6-dione
SMILESCn1c(=O)c2c(n(C)c1=O)=NC(=[N+]1CCCCC1)N=2
InChIInChI=1S/C12H16N5O2/c1-15-9-8(10(18)16(2)12(15)19)13-11(14-9)17-6-4-3-5-7-17/h3-7H2,1-2H3/q+1
InChIKeyNYZOIDSVMJUZIT-UHFFFAOYSA-N
XLogP-2.11
TPSA71.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 5-2.11
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
Xanthine, 1,3,8,8-tetramethyl-
CID 120343
Propylmethyl-1-methyl-3-propylxanthine
CID 129711854
8-Butyl-4-methyl-1,3-dipropylpurine-2,6-dione
CID 67817999
1-Hexyl-3-methylpurine-2,6,8-trione
CID 69697300
1,3-Dicyclopropyl-4-methyl-8-piperidin-1-ylpurine-2,6-dione
CID 69963873
4-Amino-1,3-dimethyl-8-(2-piperazin-1-ylbutyl)purine-2,6-dione
CID 118467449
8-(4-amino-4-piperidin-1-ylbutyl)-8-methyl-3H-purine-2,6-dione
CID 150192833
1,3,4-Tripropylpurine-2,6-dione
CID 152188995
1',3'-dimethylspiro[cyclohexane-1,8'-purine]-2',6'(1'H,3'H)-dione 7'-oxide
CID 5173892
8-Ethyl-1,3,8-trimethylpurine-2,6-dione
CID 24103667
1,3-Dibutylpurin-3-ium-2,6-dione
CID 71650856

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-8-piperidin-1-ium-1-ylidenepurine-2,6-dione?
The IUPAC name of 1,3-dimethyl-8-piperidin-1-ium-1-ylidenepurine-2,6-dione (CID 78175543) is 1,3-dimethyl-8-piperidin-1-ium-1-ylidenepurine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-8-piperidin-1-ium-1-ylidenepurine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-8-piperidin-1-ium-1-ylidenepurine-2,6-dione is Cn1c(=O)c2c(n(C)c1=O)=NC(=[N+]1CCCCC1)N=2.
What is the InChIKey of 1,3-dimethyl-8-piperidin-1-ium-1-ylidenepurine-2,6-dione?
The InChIKey is NYZOIDSVMJUZIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N5O2/c1-15-9-8(10(18)16(2)12(15)19)13-11(14-9)17-6-4-3-5-7-17/h3-7H2,1-2H3/q+1.
What are the key properties of 1,3-dimethyl-8-piperidin-1-ium-1-ylidenepurine-2,6-dione?
1,3-dimethyl-8-piperidin-1-ium-1-ylidenepurine-2,6-dione has a molecular weight of 262.29 g/mol, XLogP of -2.11, 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-piperidin-1-ium-1-ylidenepurine-2,6-dione is sourced from PubChem (CID 78175543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).