7-butyl-1,3-dimethyl-8-[(4-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione

C18H30N5O2+ — CID 74483300

IUPAC7-butyl-1,3-dimethyl-8-[(4-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione
SMILESCCCC[N+]1=C(CN2CCC(C)CC2)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C18H30N5O2/c1-5-6-9-23-14(12-22-10-7-13(2)8-11-22)19-16-15(23)17(24)21(4)18(25)20(16)3/h13,15H,5-12H2,1-4H3/q+1
InChIKeyFYXJLLFVNZVHTF-UHFFFAOYSA-N
MW348.47 g/mol
LogP1.23
Rot. Bonds5

About 7-butyl-1,3-dimethyl-8-[(4-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione

7-butyl-1,3-dimethyl-8-[(4-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione (PubChem CID 74483300) has the molecular formula C18H30N5O2+ and a molecular weight of 348.47 g/mol. Its IUPAC name is 7-butyl-1,3-dimethyl-8-[(4-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name7-butyl-1,3-dimethyl-8-[(4-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione
PubChem CID74483300
Molecular FormulaC18H30N5O2+
Molecular Weight348.47 g/mol
Exact Mass348.24
IUPAC Name7-butyl-1,3-dimethyl-8-[(4-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione
SMILESCCCC[N+]1=C(CN2CCC(C)CC2)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C18H30N5O2/c1-5-6-9-23-14(12-22-10-7-13(2)8-11-22)19-16-15(23)17(24)21(4)18(25)20(16)3/h13,15H,5-12H2,1-4H3/q+1
InChIKeyFYXJLLFVNZVHTF-UHFFFAOYSA-N
XLogP1.23
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 ≤ 51.23
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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Frequently Asked Questions

What is the IUPAC name of 7-butyl-1,3-dimethyl-8-[(4-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione?
The IUPAC name of 7-butyl-1,3-dimethyl-8-[(4-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione (CID 74483300) is 7-butyl-1,3-dimethyl-8-[(4-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 7-butyl-1,3-dimethyl-8-[(4-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 7-butyl-1,3-dimethyl-8-[(4-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione is CCCC[N+]1=C(CN2CCC(C)CC2)N=C2C1C(=O)N(C)C(=O)N2C.
What is the InChIKey of 7-butyl-1,3-dimethyl-8-[(4-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione?
The InChIKey is FYXJLLFVNZVHTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N5O2/c1-5-6-9-23-14(12-22-10-7-13(2)8-11-22)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 7-butyl-1,3-dimethyl-8-[(4-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione?
7-butyl-1,3-dimethyl-8-[(4-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione has a molecular weight of 348.47 g/mol, XLogP of 1.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butyl-1,3-dimethyl-8-[(4-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 74483300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).