1-(2-ethoxyethyl)-7-ethyl-3,4,9-trimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione

C16H25N6O3+ — CID 167999691

IUPAC1-(2-ethoxyethyl)-7-ethyl-3,4,9-trimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
SMILESCCOCCN1N=C(C)C(C)[N+]2=C1N=C1C2C(=O)N(CC)C(=O)N1C
InChIInChI=1S/C16H25N6O3/c1-6-20-14(23)12-13(19(5)16(20)24)17-15-21(8-9-25-7-2)18-10(3)11(4)22(12)15/h11-12H,6-9H2,1-5H3/q+1
InChIKeyDCYVDCIPEHNWLI-UHFFFAOYSA-N
MW349.42 g/mol
LogP0.17
Rot. Bonds5

About 1-(2-ethoxyethyl)-7-ethyl-3,4,9-trimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione

1-(2-ethoxyethyl)-7-ethyl-3,4,9-trimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione (PubChem CID 167999691) has the molecular formula C16H25N6O3+ and a molecular weight of 349.42 g/mol. Its IUPAC name is 1-(2-ethoxyethyl)-7-ethyl-3,4,9-trimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione.

Molecular Properties

Compound Name1-(2-ethoxyethyl)-7-ethyl-3,4,9-trimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
PubChem CID167999691
Molecular FormulaC16H25N6O3+
Molecular Weight349.42 g/mol
Exact Mass349.20
IUPAC Name1-(2-ethoxyethyl)-7-ethyl-3,4,9-trimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
SMILESCCOCCN1N=C(C)C(C)[N+]2=C1N=C1C2C(=O)N(CC)C(=O)N1C
InChIInChI=1S/C16H25N6O3/c1-6-20-14(23)12-13(19(5)16(20)24)17-15-21(8-9-25-7-2)18-10(3)11(4)22(12)15/h11-12H,6-9H2,1-5H3/q+1
InChIKeyDCYVDCIPEHNWLI-UHFFFAOYSA-N
XLogP0.17
TPSA80.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.42
LogP ≤ 50.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 1-(2-ethoxyethyl)-7-ethyl-3,4,9-trimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione?
The IUPAC name of 1-(2-ethoxyethyl)-7-ethyl-3,4,9-trimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione (CID 167999691) is 1-(2-ethoxyethyl)-7-ethyl-3,4,9-trimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione.
What is the SMILES notation for 1-(2-ethoxyethyl)-7-ethyl-3,4,9-trimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione?
The canonical SMILES for 1-(2-ethoxyethyl)-7-ethyl-3,4,9-trimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione is CCOCCN1N=C(C)C(C)[N+]2=C1N=C1C2C(=O)N(CC)C(=O)N1C.
What is the InChIKey of 1-(2-ethoxyethyl)-7-ethyl-3,4,9-trimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione?
The InChIKey is DCYVDCIPEHNWLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N6O3/c1-6-20-14(23)12-13(19(5)16(20)24)17-15-21(8-9-25-7-2)18-10(3)11(4)22(12)15/h11-12H,6-9H2,1-5H3/q+1.
What are the key properties of 1-(2-ethoxyethyl)-7-ethyl-3,4,9-trimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione?
1-(2-ethoxyethyl)-7-ethyl-3,4,9-trimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione has a molecular weight of 349.42 g/mol, XLogP of 0.17, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyethyl)-7-ethyl-3,4,9-trimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione is sourced from PubChem (CID 167999691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).