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

C18H30N5O2+ — CID 74474170

IUPAC1,3-dimethyl-8-[(2-methylpiperidin-1-yl)methyl]-7-(2-methylpropyl)-5H-purin-7-ium-2,6-dione
SMILESCC(C)C[N+]1=C(CN2CCCCC2C)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C18H30N5O2/c1-12(2)10-23-14(11-22-9-7-6-8-13(22)3)19-16-15(23)17(24)21(5)18(25)20(16)4/h12-13,15H,6-11H2,1-5H3/q+1
InChIKeyRAEDTMBHBWLOSC-UHFFFAOYSA-N
MW348.47 g/mol
LogP1.23
Rot. Bonds4

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

1,3-dimethyl-8-[(2-methylpiperidin-1-yl)methyl]-7-(2-methylpropyl)-5H-purin-7-ium-2,6-dione (PubChem CID 74474170) has the molecular formula C18H30N5O2+ and a molecular weight of 348.47 g/mol. Its IUPAC name is 1,3-dimethyl-8-[(2-methylpiperidin-1-yl)methyl]-7-(2-methylpropyl)-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-8-[(2-methylpiperidin-1-yl)methyl]-7-(2-methylpropyl)-5H-purin-7-ium-2,6-dione
PubChem CID74474170
Molecular FormulaC18H30N5O2+
Molecular Weight348.47 g/mol
Exact Mass348.24
IUPAC Name1,3-dimethyl-8-[(2-methylpiperidin-1-yl)methyl]-7-(2-methylpropyl)-5H-purin-7-ium-2,6-dione
SMILESCC(C)C[N+]1=C(CN2CCCCC2C)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C18H30N5O2/c1-12(2)10-23-14(11-22-9-7-6-8-13(22)3)19-16-15(23)17(24)21(5)18(25)20(16)4/h12-13,15H,6-11H2,1-5H3/q+1
InChIKeyRAEDTMBHBWLOSC-UHFFFAOYSA-N
XLogP1.23
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 51.23
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
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
8-[[4-(Cyclopropanecarbonyl)piperazin-1-yl]methyl]-1,3,7-trimethyl-4,5-dihydropurine-2,6-dione
CID 145089580
8-cyclopentyl-1,3-dimethyl-5H-purine-2,6-dione
CID 152743146
1,3,7-Trimethyl-8-propan-2-yl-4,5-dihydropurine-2,6-dione
CID 153137216
1,3-Dimethyl-7-(4-methylpentyl)-4,5-dihydropurine-2,6-dione;1-methyl-2-propan-2-ylpiperidine
CID 162053274
N,N-diethyl-4-[3-(1,3,7-trimethyl-2,6-dioxo-4,5-dihydropurin-8-yl)propyl]piperazine-1-carboxamide
CID 9866870
8-Cyclohexyl-7-ethyl-1,3-dimethyl-4,5-dihydropurine-2,6-dione
CID 9922110
8-Cyclohexyl-7-(cyclopropylmethyl)-1,3-dimethyl-4,5-dihydropurine-2,6-dione
CID 9923006
3-[(5S)-5-(dimethylamino)hexyl]-1,9-dimethyl-6,7,8,10a-tetrahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione
CID 9969069

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-8-[(2-methylpiperidin-1-yl)methyl]-7-(2-methylpropyl)-5H-purin-7-ium-2,6-dione?
The IUPAC name of 1,3-dimethyl-8-[(2-methylpiperidin-1-yl)methyl]-7-(2-methylpropyl)-5H-purin-7-ium-2,6-dione (CID 74474170) is 1,3-dimethyl-8-[(2-methylpiperidin-1-yl)methyl]-7-(2-methylpropyl)-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-8-[(2-methylpiperidin-1-yl)methyl]-7-(2-methylpropyl)-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 1,3-dimethyl-8-[(2-methylpiperidin-1-yl)methyl]-7-(2-methylpropyl)-5H-purin-7-ium-2,6-dione is CC(C)C[N+]1=C(CN2CCCCC2C)N=C2C1C(=O)N(C)C(=O)N2C.
What is the InChIKey of 1,3-dimethyl-8-[(2-methylpiperidin-1-yl)methyl]-7-(2-methylpropyl)-5H-purin-7-ium-2,6-dione?
The InChIKey is RAEDTMBHBWLOSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N5O2/c1-12(2)10-23-14(11-22-9-7-6-8-13(22)3)19-16-15(23)17(24)21(5)18(25)20(16)4/h12-13,15H,6-11H2,1-5H3/q+1.
What are the key properties of 1,3-dimethyl-8-[(2-methylpiperidin-1-yl)methyl]-7-(2-methylpropyl)-5H-purin-7-ium-2,6-dione?
1,3-dimethyl-8-[(2-methylpiperidin-1-yl)methyl]-7-(2-methylpropyl)-5H-purin-7-ium-2,6-dione has a molecular weight of 348.47 g/mol, XLogP of 1.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-8-[(2-methylpiperidin-1-yl)methyl]-7-(2-methylpropyl)-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 74474170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).