1,3-dimethyl-7-(3-methylbutyl)-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-2,6-dione

C18H30N5O2+ — CID 78295938

IUPAC1,3-dimethyl-7-(3-methylbutyl)-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-2,6-dione
SMILESCC(C)CC[N+]1=C(CN2CCCCC2)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C18H30N5O2/c1-13(2)8-11-23-14(12-22-9-6-5-7-10-22)19-16-15(23)17(24)21(4)18(25)20(16)3/h13,15H,5-12H2,1-4H3/q+1
InChIKeyLBFMPYQKBXQIKS-UHFFFAOYSA-N
MW348.47 g/mol
LogP1.23
Rot. Bonds5

About 1,3-dimethyl-7-(3-methylbutyl)-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-2,6-dione

1,3-dimethyl-7-(3-methylbutyl)-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-2,6-dione (PubChem CID 78295938) has the molecular formula C18H30N5O2+ and a molecular weight of 348.47 g/mol. Its IUPAC name is 1,3-dimethyl-7-(3-methylbutyl)-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-7-(3-methylbutyl)-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-2,6-dione
PubChem CID78295938
Molecular FormulaC18H30N5O2+
Molecular Weight348.47 g/mol
Exact Mass348.24
IUPAC Name1,3-dimethyl-7-(3-methylbutyl)-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-2,6-dione
SMILESCC(C)CC[N+]1=C(CN2CCCCC2)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C18H30N5O2/c1-13(2)8-11-23-14(12-22-9-6-5-7-10-22)19-16-15(23)17(24)21(4)18(25)20(16)3/h13,15H,5-12H2,1-4H3/q+1
InChIKeyLBFMPYQKBXQIKS-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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Related Compounds

8-[(4-ethylpiperazin-1-yl)methyl]-1,3-dimethyl-7-(3-methylbutyl)-5H-purin-7-ium-2,6-dione
CID 75689041
1,3-dimethyl-8-(morpholin-4-ylmethyl)-7-propyl-5H-purin-7-ium-2,6-dione
CID 74770872
1,3-dimethyl-7-(2-morpholin-4-ylethyl)-8-(morpholin-4-ylmethyl)-5H-purin-7-ium-2,6-dione
CID 78202843
7-butyl-1,3-dimethyl-8-[(4-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione
CID 74483300
1,3-dimethyl-8-(morpholin-4-ylmethyl)-7-pentyl-5H-purin-7-ium-2,6-dione
CID 78379086
7-dodecyl-1,3-dimethyl-8-(morpholin-4-ylmethyl)-5H-purin-7-ium-2,6-dione
CID 78373474
ethyl 4-[[1,3-dimethyl-7-(2-methylpropyl)-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate
CID 78346564
1,3-dimethyl-7-(2-methylpropyl)-8-[(4-phenylpiperazin-1-yl)methyl]-5H-purin-7-ium-2,6-dione
CID 78346148
2-[1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide
CID 74549143
7-(2-methoxyethyl)-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 78203388
7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione
CID 73221264
7-(2,3-dihydroxypropyl)-8-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 74443587

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-(3-methylbutyl)-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-2,6-dione?
The IUPAC name of 1,3-dimethyl-7-(3-methylbutyl)-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-2,6-dione (CID 78295938) is 1,3-dimethyl-7-(3-methylbutyl)-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-7-(3-methylbutyl)-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 1,3-dimethyl-7-(3-methylbutyl)-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-2,6-dione is CC(C)CC[N+]1=C(CN2CCCCC2)N=C2C1C(=O)N(C)C(=O)N2C.
What is the InChIKey of 1,3-dimethyl-7-(3-methylbutyl)-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-2,6-dione?
The InChIKey is LBFMPYQKBXQIKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N5O2/c1-13(2)8-11-23-14(12-22-9-6-5-7-10-22)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 1,3-dimethyl-7-(3-methylbutyl)-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-2,6-dione?
1,3-dimethyl-7-(3-methylbutyl)-8-(piperidin-1-ylmethyl)-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 1,3-dimethyl-7-(3-methylbutyl)-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 78295938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).