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

C19H26N5O2+ — CID 110175962

IUPACbenzyl-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl]-dimethylazanium
SMILESCn1c(=O)c2c(ncn2CCC[N+](C)(C)Cc2ccccc2)n(C)c1=O
InChIInChI=1S/C19H26N5O2/c1-21-17-16(18(25)22(2)19(21)26)23(14-20-17)11-8-12-24(3,4)13-15-9-6-5-7-10-15/h5-7,9-10,14H,8,11-13H2,1-4H3/q+1
InChIKeyHAWUFZSXPPWHNO-UHFFFAOYSA-N
MW356.45 g/mol
LogP1.10
Rot. Bonds6

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

benzyl-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl]-dimethylazanium (PubChem CID 110175962) has the molecular formula C19H26N5O2+ and a molecular weight of 356.45 g/mol. Its IUPAC name is benzyl-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl]-dimethylazanium.

Molecular Properties

Compound Namebenzyl-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl]-dimethylazanium
PubChem CID110175962
Molecular FormulaC19H26N5O2+
Molecular Weight356.45 g/mol
Exact Mass356.21
IUPAC Namebenzyl-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl]-dimethylazanium
SMILESCn1c(=O)c2c(ncn2CCC[N+](C)(C)Cc2ccccc2)n(C)c1=O
InChIInChI=1S/C19H26N5O2/c1-21-17-16(18(25)22(2)19(21)26)23(14-20-17)11-8-12-24(3,4)13-15-9-6-5-7-10-15/h5-7,9-10,14H,8,11-13H2,1-4H3/q+1
InChIKeyHAWUFZSXPPWHNO-UHFFFAOYSA-N
XLogP1.10
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 51.10
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-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-dimethylazanium
CID 10434822
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
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
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
1,3-dimethyl-7-[3-(2-phenylimidazol-1-yl)propyl]purine-2,6-dione
CID 110176704
7-[2-(4-benzylphenoxy)ethyl]-1,3-dimethylpurine-2,6-dione
CID 18678290
7-[3-[benzyl-[(E)-but-2-enyl]amino]propyl]-1,3-dimethylpurine-2,6-dione
CID 110175758
7-(15-hydroxypentadecyl)-1,3-dimethylpurine-2,6-dione
CID 67820115
benzyl-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-(2-hydroxyethyl)azanium chloride
CID 44655607
N-[2-(benzylsulfamoyl)ethyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
CID 55726478

Frequently Asked Questions

What is the IUPAC name of benzyl-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl]-dimethylazanium?
The IUPAC name of benzyl-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl]-dimethylazanium (CID 110175962) is benzyl-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl]-dimethylazanium.
What is the SMILES notation for benzyl-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl]-dimethylazanium?
The canonical SMILES for benzyl-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl]-dimethylazanium is Cn1c(=O)c2c(ncn2CCC[N+](C)(C)Cc2ccccc2)n(C)c1=O.
What is the InChIKey of benzyl-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl]-dimethylazanium?
The InChIKey is HAWUFZSXPPWHNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N5O2/c1-21-17-16(18(25)22(2)19(21)26)23(14-20-17)11-8-12-24(3,4)13-15-9-6-5-7-10-15/h5-7,9-10,14H,8,11-13H2,1-4H3/q+1.
What are the key properties of benzyl-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl]-dimethylazanium?
benzyl-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl]-dimethylazanium has a molecular weight of 356.45 g/mol, XLogP of 1.10, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl]-dimethylazanium is sourced from PubChem (CID 110175962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).