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

C18H30N5O2+ — CID 78296180

IUPAC8-[(2-ethylpiperidin-1-yl)methyl]-1,3-dimethyl-7-propyl-5H-purin-7-ium-2,6-dione
SMILESCCC[N+]1=C(CN2CCCCC2CC)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C18H30N5O2/c1-5-10-23-14(12-22-11-8-7-9-13(22)6-2)19-16-15(23)17(24)21(4)18(25)20(16)3/h13,15H,5-12H2,1-4H3/q+1
InChIKeyMJGDLMVMEMFPSD-UHFFFAOYSA-N
MW348.47 g/mol
LogP1.38
Rot. Bonds5

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

8-[(2-ethylpiperidin-1-yl)methyl]-1,3-dimethyl-7-propyl-5H-purin-7-ium-2,6-dione (PubChem CID 78296180) has the molecular formula C18H30N5O2+ and a molecular weight of 348.47 g/mol. Its IUPAC name is 8-[(2-ethylpiperidin-1-yl)methyl]-1,3-dimethyl-7-propyl-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name8-[(2-ethylpiperidin-1-yl)methyl]-1,3-dimethyl-7-propyl-5H-purin-7-ium-2,6-dione
PubChem CID78296180
Molecular FormulaC18H30N5O2+
Molecular Weight348.47 g/mol
Exact Mass348.24
IUPAC Name8-[(2-ethylpiperidin-1-yl)methyl]-1,3-dimethyl-7-propyl-5H-purin-7-ium-2,6-dione
SMILESCCC[N+]1=C(CN2CCCCC2CC)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C18H30N5O2/c1-5-10-23-14(12-22-11-8-7-9-13(22)6-2)19-16-15(23)17(24)21(4)18(25)20(16)3/h13,15H,5-12H2,1-4H3/q+1
InChIKeyMJGDLMVMEMFPSD-UHFFFAOYSA-N
XLogP1.38
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 51.38
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

8-bromo-1,3-dimethyl-7-propyl-5H-purin-7-ium-2,6-dione
CID 78203575
8-[(4-ethylpiperazin-1-yl)methyl]-1,3-dimethyl-7-(3-methylbutyl)-5H-purin-7-ium-2,6-dione
CID 75689041
7-dodecyl-1,3-dimethyl-8-(morpholin-4-ylmethyl)-5H-purin-7-ium-2,6-dione
CID 78373474
7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-[(4-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione
CID 78203372
ethyl 4-[[1,3-dimethyl-2,6-dioxo-7-(2-phenylethyl)-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate
CID 74732338
4-[(2-ethylpiperidin-1-yl)methyl]-1-methylpyridin-2-one
CID 53191773
1-dodecyl-2-ethylpiperidine
CID 171569899
2-ethyl-5-methyl-1-propyl-azacycloundecane
CID 123350465
2-ethyl-1-nonylpiperidine;hydrofluoride
CID 175849535
2-ethyl-1-propylpyrrolidine;hydrochloride
CID 175875106
7-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-8-(methoxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 75608957
acetic acid;1-butyl-2-ethylpiperidine
CID 175583343

Frequently Asked Questions

What is the IUPAC name of 8-[(2-ethylpiperidin-1-yl)methyl]-1,3-dimethyl-7-propyl-5H-purin-7-ium-2,6-dione?
The IUPAC name of 8-[(2-ethylpiperidin-1-yl)methyl]-1,3-dimethyl-7-propyl-5H-purin-7-ium-2,6-dione (CID 78296180) is 8-[(2-ethylpiperidin-1-yl)methyl]-1,3-dimethyl-7-propyl-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 8-[(2-ethylpiperidin-1-yl)methyl]-1,3-dimethyl-7-propyl-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 8-[(2-ethylpiperidin-1-yl)methyl]-1,3-dimethyl-7-propyl-5H-purin-7-ium-2,6-dione is CCC[N+]1=C(CN2CCCCC2CC)N=C2C1C(=O)N(C)C(=O)N2C.
What is the InChIKey of 8-[(2-ethylpiperidin-1-yl)methyl]-1,3-dimethyl-7-propyl-5H-purin-7-ium-2,6-dione?
The InChIKey is MJGDLMVMEMFPSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N5O2/c1-5-10-23-14(12-22-11-8-7-9-13(22)6-2)19-16-15(23)17(24)21(4)18(25)20(16)3/h13,15H,5-12H2,1-4H3/q+1.
What are the key properties of 8-[(2-ethylpiperidin-1-yl)methyl]-1,3-dimethyl-7-propyl-5H-purin-7-ium-2,6-dione?
8-[(2-ethylpiperidin-1-yl)methyl]-1,3-dimethyl-7-propyl-5H-purin-7-ium-2,6-dione has a molecular weight of 348.47 g/mol, XLogP of 1.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2-ethylpiperidin-1-yl)methyl]-1,3-dimethyl-7-propyl-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 78296180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).