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

C22H38N5O2+ — CID 78376921

IUPAC8-[(3,5-dimethylpiperidin-1-yl)methyl]-7-heptyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCCCCCCC[N+]1=C(CN2CC(C)CC(C)C2)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C22H38N5O2/c1-6-7-8-9-10-11-27-18(15-26-13-16(2)12-17(3)14-26)23-20-19(27)21(28)25(5)22(29)24(20)4/h16-17,19H,6-15H2,1-5H3/q+1
InChIKeyHVEJJTOAWRBQEA-UHFFFAOYSA-N
MW404.58 g/mol
LogP2.65
Rot. Bonds8

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

8-[(3,5-dimethylpiperidin-1-yl)methyl]-7-heptyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione (PubChem CID 78376921) has the molecular formula C22H38N5O2+ and a molecular weight of 404.58 g/mol. Its IUPAC name is 8-[(3,5-dimethylpiperidin-1-yl)methyl]-7-heptyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name8-[(3,5-dimethylpiperidin-1-yl)methyl]-7-heptyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione
PubChem CID78376921
Molecular FormulaC22H38N5O2+
Molecular Weight404.58 g/mol
Exact Mass404.30
IUPAC Name8-[(3,5-dimethylpiperidin-1-yl)methyl]-7-heptyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCCCCCCC[N+]1=C(CN2CC(C)CC(C)C2)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C22H38N5O2/c1-6-7-8-9-10-11-27-18(15-26-13-16(2)12-17(3)14-26)23-20-19(27)21(28)25(5)22(29)24(20)4/h16-17,19H,6-15H2,1-5H3/q+1
InChIKeyHVEJJTOAWRBQEA-UHFFFAOYSA-N
XLogP2.65
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.58
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 8-[(3,5-dimethylpiperidin-1-yl)methyl]-7-heptyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione with MolForge

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Launch Full Analysis

Related Compounds

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
5-Butyl-2,2-dicyclopropyl-3-methyl-3a,7,8,9-tetrahydropyrimido[2,1-b]purin-4-one
CID 57260845
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-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
N,N-diethyl-4-(1,3,7-trimethyl-2,6-dioxo-8-propyl-5H-purin-4-yl)piperazine-1-carboxamide
CID 67592024

Frequently Asked Questions

What is the IUPAC name of 8-[(3,5-dimethylpiperidin-1-yl)methyl]-7-heptyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The IUPAC name of 8-[(3,5-dimethylpiperidin-1-yl)methyl]-7-heptyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione (CID 78376921) is 8-[(3,5-dimethylpiperidin-1-yl)methyl]-7-heptyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 8-[(3,5-dimethylpiperidin-1-yl)methyl]-7-heptyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 8-[(3,5-dimethylpiperidin-1-yl)methyl]-7-heptyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione is CCCCCCC[N+]1=C(CN2CC(C)CC(C)C2)N=C2C1C(=O)N(C)C(=O)N2C.
What is the InChIKey of 8-[(3,5-dimethylpiperidin-1-yl)methyl]-7-heptyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The InChIKey is HVEJJTOAWRBQEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N5O2/c1-6-7-8-9-10-11-27-18(15-26-13-16(2)12-17(3)14-26)23-20-19(27)21(28)25(5)22(29)24(20)4/h16-17,19H,6-15H2,1-5H3/q+1.
What are the key properties of 8-[(3,5-dimethylpiperidin-1-yl)methyl]-7-heptyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
8-[(3,5-dimethylpiperidin-1-yl)methyl]-7-heptyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione has a molecular weight of 404.58 g/mol, XLogP of 2.65, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3,5-dimethylpiperidin-1-yl)methyl]-7-heptyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 78376921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).