8-(4-benzylpiperazin-1-ium-1-ylidene)-1,3-dimethylpurine-2,6-dione

C18H21N6O2+ — CID 78215135

IUPAC8-(4-benzylpiperazin-1-ium-1-ylidene)-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(n(C)c1=O)=NC(=[N+]1CCN(Cc3ccccc3)CC1)N=2
InChIInChI=1S/C18H21N6O2/c1-21-15-14(16(25)22(2)18(21)26)19-17(20-15)24-10-8-23(9-11-24)12-13-6-4-3-5-7-13/h3-7H,8-12H2,1-2H3/q+1
InChIKeySLULJCMRBQXZQU-UHFFFAOYSA-N
MW353.41 g/mol
LogP-1.78
Rot. Bonds2

About 8-(4-benzylpiperazin-1-ium-1-ylidene)-1,3-dimethylpurine-2,6-dione

8-(4-benzylpiperazin-1-ium-1-ylidene)-1,3-dimethylpurine-2,6-dione (PubChem CID 78215135) has the molecular formula C18H21N6O2+ and a molecular weight of 353.41 g/mol. Its IUPAC name is 8-(4-benzylpiperazin-1-ium-1-ylidene)-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-(4-benzylpiperazin-1-ium-1-ylidene)-1,3-dimethylpurine-2,6-dione
PubChem CID78215135
Molecular FormulaC18H21N6O2+
Molecular Weight353.41 g/mol
Exact Mass353.17
IUPAC Name8-(4-benzylpiperazin-1-ium-1-ylidene)-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(n(C)c1=O)=NC(=[N+]1CCN(Cc3ccccc3)CC1)N=2
InChIInChI=1S/C18H21N6O2/c1-21-15-14(16(25)22(2)18(21)26)19-17(20-15)24-10-8-23(9-11-24)12-13-6-4-3-5-7-13/h3-7H,8-12H2,1-2H3/q+1
InChIKeySLULJCMRBQXZQU-UHFFFAOYSA-N
XLogP-1.78
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.41
LogP ≤ 5-1.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(4-benzylpiperazin-1-yl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
CID 35869067
10-benzyl-4,7,10-triaza-1-azoniatricyclo[5.5.1.04,13]tridec-1(13)-ene
CID 10959073
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
1-benzyl-4-methylpiperazine;methanamine
CID 174694163
8-[(4-benzylpiperazin-1-yl)methyl]-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 3687766
1-benzyl-4-methylpiperazine;formic acid
CID 54605116
8-[(4-benzylpiperazin-1-yl)methyl]-7-hexyl-1,3-dimethylpurine-2,6-dione
CID 666712
1-benzyl-4-(2-methylsulfonylethyl)piperazine
CID 78787270
8-(4-benzylpiperazin-1-yl)-7-[(3,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 22310557
1-benzylpiperidin-4-one;butane
CID 70571840
7-benzyl-1,3-dimethyl-8-piperazin-4-ium-1-ylpurine-2,6-dione
CID 4747355
1-benzylpyrrolidine;propane
CID 143692089

Frequently Asked Questions

What is the IUPAC name of 8-(4-benzylpiperazin-1-ium-1-ylidene)-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 8-(4-benzylpiperazin-1-ium-1-ylidene)-1,3-dimethylpurine-2,6-dione (CID 78215135) is 8-(4-benzylpiperazin-1-ium-1-ylidene)-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-(4-benzylpiperazin-1-ium-1-ylidene)-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 8-(4-benzylpiperazin-1-ium-1-ylidene)-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(n(C)c1=O)=NC(=[N+]1CCN(Cc3ccccc3)CC1)N=2.
What is the InChIKey of 8-(4-benzylpiperazin-1-ium-1-ylidene)-1,3-dimethylpurine-2,6-dione?
The InChIKey is SLULJCMRBQXZQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N6O2/c1-21-15-14(16(25)22(2)18(21)26)19-17(20-15)24-10-8-23(9-11-24)12-13-6-4-3-5-7-13/h3-7H,8-12H2,1-2H3/q+1.
What are the key properties of 8-(4-benzylpiperazin-1-ium-1-ylidene)-1,3-dimethylpurine-2,6-dione?
8-(4-benzylpiperazin-1-ium-1-ylidene)-1,3-dimethylpurine-2,6-dione has a molecular weight of 353.41 g/mol, XLogP of -1.78, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-benzylpiperazin-1-ium-1-ylidene)-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 78215135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).