benzyl-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-dimethylazanium

C18H24N5O2+ — CID 10434822

IUPACbenzyl-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-dimethylazanium
SMILESCn1c(=O)c2c(ncn2CC[N+](C)(C)Cc2ccccc2)n(C)c1=O
InChIInChI=1S/C18H24N5O2/c1-20-16-15(17(24)21(2)18(20)25)22(13-19-16)10-11-23(3,4)12-14-8-6-5-7-9-14/h5-9,13H,10-12H2,1-4H3/q+1
InChIKeyPUBRBGMVRQFUNI-UHFFFAOYSA-N
MW342.42 g/mol
LogP0.71
Rot. Bonds5

About benzyl-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-dimethylazanium

benzyl-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-dimethylazanium (PubChem CID 10434822) has the molecular formula C18H24N5O2+ and a molecular weight of 342.42 g/mol. Its IUPAC name is benzyl-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-dimethylazanium.

Molecular Properties

Compound Namebenzyl-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-dimethylazanium
PubChem CID10434822
Molecular FormulaC18H24N5O2+
Molecular Weight342.42 g/mol
Exact Mass342.19
IUPAC Namebenzyl-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-dimethylazanium
SMILESCn1c(=O)c2c(ncn2CC[N+](C)(C)Cc2ccccc2)n(C)c1=O
InChIInChI=1S/C18H24N5O2/c1-20-16-15(17(24)21(2)18(20)25)22(13-19-16)10-11-23(3,4)12-14-8-6-5-7-9-14/h5-9,13H,10-12H2,1-4H3/q+1
InChIKeyPUBRBGMVRQFUNI-UHFFFAOYSA-N
XLogP0.71
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

benzyl-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl]-dimethylazanium
CID 110175962
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl-[10-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl-dimethylazaniumyl]decyl]-dimethylazanium
CID 24833043
N-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]-2-phenylacetamide
CID 16567061
benzyl-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-methylazanium
CID 6969275
7-[2-(4-benzylphenoxy)ethyl]-1,3-dimethylpurine-2,6-dione
CID 18678290
7-[3-[benzyl(propan-2-yl)amino]propyl]-1,3-dimethylpurine-2,6-dione
CID 110175748
7-[3-[ethyl(1-phenylpropan-2-yl)amino]propyl]-1,3-dimethylpurine-2,6-dione
CID 110175976
benzyl-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-(2-hydroxyethyl)azanium chloride
CID 44655607
1,3-dimethyl-7-[2-(2-phenoxyethoxy)ethyl]purine-2,6-dione
CID 47045324
1,3-dimethyl-7-[2-(1-phenylpropan-2-ylamino)ethyl]purine-2,6-dione;1,3,7-trimethylpurine-2,6-dione
CID 71060346
7-(2-aminoethyl)-1,3-dimethylpurine-2,6-dione;hydrochloride
CID 2965224
1,3-dimethyl-7-[(E)-3-phenylprop-2-enyl]purine-2,6-dione
CID 5395996

Frequently Asked Questions

What is the IUPAC name of benzyl-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-dimethylazanium?
The IUPAC name of benzyl-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-dimethylazanium (CID 10434822) is benzyl-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-dimethylazanium.
What is the SMILES notation for benzyl-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-dimethylazanium?
The canonical SMILES for benzyl-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-dimethylazanium is Cn1c(=O)c2c(ncn2CC[N+](C)(C)Cc2ccccc2)n(C)c1=O.
What is the InChIKey of benzyl-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-dimethylazanium?
The InChIKey is PUBRBGMVRQFUNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N5O2/c1-20-16-15(17(24)21(2)18(20)25)22(13-19-16)10-11-23(3,4)12-14-8-6-5-7-9-14/h5-9,13H,10-12H2,1-4H3/q+1.
What are the key properties of benzyl-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-dimethylazanium?
benzyl-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-dimethylazanium has a molecular weight of 342.42 g/mol, XLogP of 0.71, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-dimethylazanium is sourced from PubChem (CID 10434822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).