8-(ethylamino)-1,3-dimethyl-7-(3-phenoxypropyl)-5H-purin-7-ium-2,6-dione

C18H24N5O3+ — CID 74609731

IUPAC8-(ethylamino)-1,3-dimethyl-7-(3-phenoxypropyl)-5H-purin-7-ium-2,6-dione
SMILESCCNC1=[N+](CCCOc2ccccc2)C2C(=O)N(C)C(=O)N(C)C2=N1
InChIInChI=1S/C18H23N5O3/c1-4-19-17-20-15-14(16(24)22(3)18(25)21(15)2)23(17)11-8-12-26-13-9-6-5-7-10-13/h5-7,9-10,14H,4,8,11-12H2,1-3H3/p+1
InChIKeyFCQAIANZIJVJPP-UHFFFAOYSA-O
MW358.42 g/mol
LogP0.74
Rot. Bonds6

About 8-(ethylamino)-1,3-dimethyl-7-(3-phenoxypropyl)-5H-purin-7-ium-2,6-dione

8-(ethylamino)-1,3-dimethyl-7-(3-phenoxypropyl)-5H-purin-7-ium-2,6-dione (PubChem CID 74609731) has the molecular formula C18H24N5O3+ and a molecular weight of 358.42 g/mol. Its IUPAC name is 8-(ethylamino)-1,3-dimethyl-7-(3-phenoxypropyl)-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name8-(ethylamino)-1,3-dimethyl-7-(3-phenoxypropyl)-5H-purin-7-ium-2,6-dione
PubChem CID74609731
Molecular FormulaC18H24N5O3+
Molecular Weight358.42 g/mol
Exact Mass358.19
IUPAC Name8-(ethylamino)-1,3-dimethyl-7-(3-phenoxypropyl)-5H-purin-7-ium-2,6-dione
SMILESCCNC1=[N+](CCCOc2ccccc2)C2C(=O)N(C)C(=O)N(C)C2=N1
InChIInChI=1S/C18H23N5O3/c1-4-19-17-20-15-14(16(24)22(3)18(25)21(15)2)23(17)11-8-12-26-13-9-6-5-7-10-13/h5-7,9-10,14H,4,8,11-12H2,1-3H3/p+1
InChIKeyFCQAIANZIJVJPP-UHFFFAOYSA-O
XLogP0.74
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(ethylamino)-1,3-dimethyl-7-(3-phenoxypropyl)-5H-purin-7-ium-2,6-dione?
The IUPAC name of 8-(ethylamino)-1,3-dimethyl-7-(3-phenoxypropyl)-5H-purin-7-ium-2,6-dione (CID 74609731) is 8-(ethylamino)-1,3-dimethyl-7-(3-phenoxypropyl)-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 8-(ethylamino)-1,3-dimethyl-7-(3-phenoxypropyl)-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 8-(ethylamino)-1,3-dimethyl-7-(3-phenoxypropyl)-5H-purin-7-ium-2,6-dione is CCNC1=[N+](CCCOc2ccccc2)C2C(=O)N(C)C(=O)N(C)C2=N1.
What is the InChIKey of 8-(ethylamino)-1,3-dimethyl-7-(3-phenoxypropyl)-5H-purin-7-ium-2,6-dione?
The InChIKey is FCQAIANZIJVJPP-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H23N5O3/c1-4-19-17-20-15-14(16(24)22(3)18(25)21(15)2)23(17)11-8-12-26-13-9-6-5-7-10-13/h5-7,9-10,14H,4,8,11-12H2,1-3H3/p+1.
What are the key properties of 8-(ethylamino)-1,3-dimethyl-7-(3-phenoxypropyl)-5H-purin-7-ium-2,6-dione?
8-(ethylamino)-1,3-dimethyl-7-(3-phenoxypropyl)-5H-purin-7-ium-2,6-dione has a molecular weight of 358.42 g/mol, XLogP of 0.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(ethylamino)-1,3-dimethyl-7-(3-phenoxypropyl)-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 74609731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).