7-benzyl-1,3-dimethyl-8-piperazin-1-yl-9H-purin-7-ium-2,6-dione

C18H23N6O2+ — CID 4747357

IUPAC7-benzyl-1,3-dimethyl-8-piperazin-1-yl-9H-purin-7-ium-2,6-dione
SMILESCn1c(=O)c2c([nH]c(N3CCNCC3)[n+]2Cc2ccccc2)n(C)c1=O
InChIInChI=1S/C18H22N6O2/c1-21-15-14(16(25)22(2)18(21)26)24(12-13-6-4-3-5-7-13)17(20-15)23-10-8-19-9-11-23/h3-7,19H,8-12H2,1-2H3/p+1
InChIKeyQFSMMXJBEBXTJP-UHFFFAOYSA-O
MW355.42 g/mol
LogP-0.69
Rot. Bonds3

About 7-benzyl-1,3-dimethyl-8-piperazin-1-yl-9H-purin-7-ium-2,6-dione

7-benzyl-1,3-dimethyl-8-piperazin-1-yl-9H-purin-7-ium-2,6-dione (PubChem CID 4747357) has the molecular formula C18H23N6O2+ and a molecular weight of 355.42 g/mol. Its IUPAC name is 7-benzyl-1,3-dimethyl-8-piperazin-1-yl-9H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name7-benzyl-1,3-dimethyl-8-piperazin-1-yl-9H-purin-7-ium-2,6-dione
PubChem CID4747357
Molecular FormulaC18H23N6O2+
Molecular Weight355.42 g/mol
Exact Mass355.19
IUPAC Name7-benzyl-1,3-dimethyl-8-piperazin-1-yl-9H-purin-7-ium-2,6-dione
SMILESCn1c(=O)c2c([nH]c(N3CCNCC3)[n+]2Cc2ccccc2)n(C)c1=O
InChIInChI=1S/C18H22N6O2/c1-21-15-14(16(25)22(2)18(21)26)24(12-13-6-4-3-5-7-13)17(20-15)23-10-8-19-9-11-23/h3-7,19H,8-12H2,1-2H3/p+1
InChIKeyQFSMMXJBEBXTJP-UHFFFAOYSA-O
XLogP-0.69
TPSA78.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 5-0.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(4-methylpiperidin-1-yl)-9H-purin-7-ium-2,6-dione
CID 3365695
7-[2-(4-chlorophenyl)-2-oxoethyl]-1,3-dimethyl-8-piperazin-1-yl-9H-purin-7-ium-2,6-dione
CID 3486421
8-(4-tert-butylphenoxy)-7-[(4-tert-butylphenyl)methyl]-1,3-dimethyl-9H-purin-7-ium-2,6-dione
CID 4601749
8-anilino-1,3,7-trimethyl-9H-purin-7-ium-2,6-dione
CID 4079046
1-(4-benzylphenyl)piperazine
CID 4738749
6-benzyl-5-hydroxy-1,3-dimethyl-8H-pyrido[2,3-d]pyrimidine-2,4,7-trione
CID 54696224
ethane;molecular hydrogen;1-phenylpiperazine
CID 144544571
6-(3,4-dimethylphenyl)-2,4-dimethyl-5,8-dihydropurino[7,8-a]imidazol-9-ium-1,3,7-trione
CID 3321511
5-(2-benzylpyrrolidin-3-yl)-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
CID 135004024
1,3,7-trimethyl-8-piperazin-1-ylpurine-2,6-dione
CID 706307
3-benzyl-7-(2-phenylethyl)-8-piperazin-1-ylpurine-2,6-dione
CID 10113521
5-benzyl-2-piperazin-1-yl-1H-pyrimidin-6-one
CID 118023395

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-1,3-dimethyl-8-piperazin-1-yl-9H-purin-7-ium-2,6-dione?
The IUPAC name of 7-benzyl-1,3-dimethyl-8-piperazin-1-yl-9H-purin-7-ium-2,6-dione (CID 4747357) is 7-benzyl-1,3-dimethyl-8-piperazin-1-yl-9H-purin-7-ium-2,6-dione.
What is the SMILES notation for 7-benzyl-1,3-dimethyl-8-piperazin-1-yl-9H-purin-7-ium-2,6-dione?
The canonical SMILES for 7-benzyl-1,3-dimethyl-8-piperazin-1-yl-9H-purin-7-ium-2,6-dione is Cn1c(=O)c2c([nH]c(N3CCNCC3)[n+]2Cc2ccccc2)n(C)c1=O.
What is the InChIKey of 7-benzyl-1,3-dimethyl-8-piperazin-1-yl-9H-purin-7-ium-2,6-dione?
The InChIKey is QFSMMXJBEBXTJP-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H22N6O2/c1-21-15-14(16(25)22(2)18(21)26)24(12-13-6-4-3-5-7-13)17(20-15)23-10-8-19-9-11-23/h3-7,19H,8-12H2,1-2H3/p+1.
What are the key properties of 7-benzyl-1,3-dimethyl-8-piperazin-1-yl-9H-purin-7-ium-2,6-dione?
7-benzyl-1,3-dimethyl-8-piperazin-1-yl-9H-purin-7-ium-2,6-dione has a molecular weight of 355.42 g/mol, XLogP of -0.69, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-1,3-dimethyl-8-piperazin-1-yl-9H-purin-7-ium-2,6-dione is sourced from PubChem (CID 4747357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).