[1,3-dimethyl-2,6-dioxo-7-(3-phenoxypropyl)-5H-purin-8-ylidene]-dimethylazanium

C18H24N5O3+ — CID 74609730

IUPAC[1,3-dimethyl-2,6-dioxo-7-(3-phenoxypropyl)-5H-purin-8-ylidene]-dimethylazanium
SMILESCN1C(=O)C2C(=NC(=[N+](C)C)N2CCCOc2ccccc2)N(C)C1=O
InChIInChI=1S/C18H24N5O3/c1-20(2)17-19-15-14(16(24)22(4)18(25)21(15)3)23(17)11-8-12-26-13-9-6-5-7-10-13/h5-7,9-10,14H,8,11-12H2,1-4H3/q+1
InChIKeyIMQSFKOBNXWWAB-UHFFFAOYSA-N
MW358.42 g/mol
LogP0.69
Rot. Bonds5

About [1,3-dimethyl-2,6-dioxo-7-(3-phenoxypropyl)-5H-purin-8-ylidene]-dimethylazanium

[1,3-dimethyl-2,6-dioxo-7-(3-phenoxypropyl)-5H-purin-8-ylidene]-dimethylazanium (PubChem CID 74609730) has the molecular formula C18H24N5O3+ and a molecular weight of 358.42 g/mol. Its IUPAC name is [1,3-dimethyl-2,6-dioxo-7-(3-phenoxypropyl)-5H-purin-8-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[1,3-dimethyl-2,6-dioxo-7-(3-phenoxypropyl)-5H-purin-8-ylidene]-dimethylazanium
PubChem CID74609730
Molecular FormulaC18H24N5O3+
Molecular Weight358.42 g/mol
Exact Mass358.19
IUPAC Name[1,3-dimethyl-2,6-dioxo-7-(3-phenoxypropyl)-5H-purin-8-ylidene]-dimethylazanium
SMILESCN1C(=O)C2C(=NC(=[N+](C)C)N2CCCOc2ccccc2)N(C)C1=O
InChIInChI=1S/C18H24N5O3/c1-20(2)17-19-15-14(16(24)22(4)18(25)21(15)3)23(17)11-8-12-26-13-9-6-5-7-10-13/h5-7,9-10,14H,8,11-12H2,1-4H3/q+1
InChIKeyIMQSFKOBNXWWAB-UHFFFAOYSA-N
XLogP0.69
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1,3-dimethyl-2,6-dioxo-7-(3-phenoxypropyl)-5H-purin-8-ylidene]-dimethylazanium?
The IUPAC name of [1,3-dimethyl-2,6-dioxo-7-(3-phenoxypropyl)-5H-purin-8-ylidene]-dimethylazanium (CID 74609730) is [1,3-dimethyl-2,6-dioxo-7-(3-phenoxypropyl)-5H-purin-8-ylidene]-dimethylazanium.
What is the SMILES notation for [1,3-dimethyl-2,6-dioxo-7-(3-phenoxypropyl)-5H-purin-8-ylidene]-dimethylazanium?
The canonical SMILES for [1,3-dimethyl-2,6-dioxo-7-(3-phenoxypropyl)-5H-purin-8-ylidene]-dimethylazanium is CN1C(=O)C2C(=NC(=[N+](C)C)N2CCCOc2ccccc2)N(C)C1=O.
What is the InChIKey of [1,3-dimethyl-2,6-dioxo-7-(3-phenoxypropyl)-5H-purin-8-ylidene]-dimethylazanium?
The InChIKey is IMQSFKOBNXWWAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N5O3/c1-20(2)17-19-15-14(16(24)22(4)18(25)21(15)3)23(17)11-8-12-26-13-9-6-5-7-10-13/h5-7,9-10,14H,8,11-12H2,1-4H3/q+1.
What are the key properties of [1,3-dimethyl-2,6-dioxo-7-(3-phenoxypropyl)-5H-purin-8-ylidene]-dimethylazanium?
[1,3-dimethyl-2,6-dioxo-7-(3-phenoxypropyl)-5H-purin-8-ylidene]-dimethylazanium has a molecular weight of 358.42 g/mol, XLogP of 0.69, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3-dimethyl-2,6-dioxo-7-(3-phenoxypropyl)-5H-purin-8-ylidene]-dimethylazanium is sourced from PubChem (CID 74609730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).