8-[(4-ethylpiperazin-1-yl)methyl]-1,3-dimethylpurin-3-ium-2,6-dione

C14H21N6O2+ — CID 74562634

IUPAC8-[(4-ethylpiperazin-1-yl)methyl]-1,3-dimethylpurin-3-ium-2,6-dione
SMILESCCN1CCN(CC2=NC3=[N+](C)C(=O)N(C)C(=O)C3=N2)CC1
InChIInChI=1S/C14H21N6O2/c1-4-19-5-7-20(8-6-19)9-10-15-11-12(16-10)17(2)14(22)18(3)13(11)21/h4-9H2,1-3H3/q+1
InChIKeyDLBWPZKYFCYQND-UHFFFAOYSA-N
MW305.36 g/mol
LogP-0.89
Rot. Bonds3

About 8-[(4-ethylpiperazin-1-yl)methyl]-1,3-dimethylpurin-3-ium-2,6-dione

8-[(4-ethylpiperazin-1-yl)methyl]-1,3-dimethylpurin-3-ium-2,6-dione (PubChem CID 74562634) has the molecular formula C14H21N6O2+ and a molecular weight of 305.36 g/mol. Its IUPAC name is 8-[(4-ethylpiperazin-1-yl)methyl]-1,3-dimethylpurin-3-ium-2,6-dione.

Molecular Properties

Compound Name8-[(4-ethylpiperazin-1-yl)methyl]-1,3-dimethylpurin-3-ium-2,6-dione
PubChem CID74562634
Molecular FormulaC14H21N6O2+
Molecular Weight305.36 g/mol
Exact Mass305.17
IUPAC Name8-[(4-ethylpiperazin-1-yl)methyl]-1,3-dimethylpurin-3-ium-2,6-dione
SMILESCCN1CCN(CC2=NC3=[N+](C)C(=O)N(C)C(=O)C3=N2)CC1
InChIInChI=1S/C14H21N6O2/c1-4-19-5-7-20(8-6-19)9-10-15-11-12(16-10)17(2)14(22)18(3)13(11)21/h4-9H2,1-3H3/q+1
InChIKeyDLBWPZKYFCYQND-UHFFFAOYSA-N
XLogP-0.89
TPSA71.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 5-0.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-3-(2-methylpropyl)-8H-purine-2,6-dione
CID 23586066
Xanthine, 1,3,8,8-tetramethyl-
CID 120343
Propylmethyl-1-methyl-3-propylxanthine
CID 129711854
Dimethylpropylxanthine
CID 129735825
1,3-dimethyl-6H-pteridine-2,4,7-trione
CID 134891836
1,3-dimethyl-4H-purine-2,6-dione
CID 8525
1-methyl-3-(2-methylpropyl)-5H-purine-2,6-dione
CID 24870675
1,8-Dipropylpurine-2,6-dione
CID 18936627
1,3,8,9-Tetramethyl-4,5-dihydropurine-2,6-dione
CID 58099721
1,3,4,8-Tetramethylpurine-2,6-dione
CID 67505348
8-Butyl-4-methyl-1,3-dipropylpurine-2,6-dione
CID 67817999
1-Hexyl-3-methylpurine-2,6,8-trione
CID 69697300

Frequently Asked Questions

What is the IUPAC name of 8-[(4-ethylpiperazin-1-yl)methyl]-1,3-dimethylpurin-3-ium-2,6-dione?
The IUPAC name of 8-[(4-ethylpiperazin-1-yl)methyl]-1,3-dimethylpurin-3-ium-2,6-dione (CID 74562634) is 8-[(4-ethylpiperazin-1-yl)methyl]-1,3-dimethylpurin-3-ium-2,6-dione.
What is the SMILES notation for 8-[(4-ethylpiperazin-1-yl)methyl]-1,3-dimethylpurin-3-ium-2,6-dione?
The canonical SMILES for 8-[(4-ethylpiperazin-1-yl)methyl]-1,3-dimethylpurin-3-ium-2,6-dione is CCN1CCN(CC2=NC3=[N+](C)C(=O)N(C)C(=O)C3=N2)CC1.
What is the InChIKey of 8-[(4-ethylpiperazin-1-yl)methyl]-1,3-dimethylpurin-3-ium-2,6-dione?
The InChIKey is DLBWPZKYFCYQND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N6O2/c1-4-19-5-7-20(8-6-19)9-10-15-11-12(16-10)17(2)14(22)18(3)13(11)21/h4-9H2,1-3H3/q+1.
What are the key properties of 8-[(4-ethylpiperazin-1-yl)methyl]-1,3-dimethylpurin-3-ium-2,6-dione?
8-[(4-ethylpiperazin-1-yl)methyl]-1,3-dimethylpurin-3-ium-2,6-dione has a molecular weight of 305.36 g/mol, XLogP of -0.89, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-ethylpiperazin-1-yl)methyl]-1,3-dimethylpurin-3-ium-2,6-dione is sourced from PubChem (CID 74562634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).