3,4,7,9-tetramethyl-1-octyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione

C19H31N6O2+ — CID 167997900

IUPAC3,4,7,9-tetramethyl-1-octyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
SMILESCCCCCCCCN1N=C(C)C(C)[N+]2=C1N=C1C2C(=O)N(C)C(=O)N1C
InChIInChI=1S/C19H31N6O2/c1-6-7-8-9-10-11-12-24-18-20-16-15(25(18)14(3)13(2)21-24)17(26)23(5)19(27)22(16)4/h14-15H,6-12H2,1-5H3/q+1
InChIKeyXDOOQJMNGAMFRU-UHFFFAOYSA-N
MW375.50 g/mol
LogP2.10
Rot. Bonds7

About 3,4,7,9-tetramethyl-1-octyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione

3,4,7,9-tetramethyl-1-octyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione (PubChem CID 167997900) has the molecular formula C19H31N6O2+ and a molecular weight of 375.50 g/mol. Its IUPAC name is 3,4,7,9-tetramethyl-1-octyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione.

Molecular Properties

Compound Name3,4,7,9-tetramethyl-1-octyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
PubChem CID167997900
Molecular FormulaC19H31N6O2+
Molecular Weight375.50 g/mol
Exact Mass375.25
IUPAC Name3,4,7,9-tetramethyl-1-octyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
SMILESCCCCCCCCN1N=C(C)C(C)[N+]2=C1N=C1C2C(=O)N(C)C(=O)N1C
InChIInChI=1S/C19H31N6O2/c1-6-7-8-9-10-11-12-24-18-20-16-15(25(18)14(3)13(2)21-24)17(26)23(5)19(27)22(16)4/h14-15H,6-12H2,1-5H3/q+1
InChIKeyXDOOQJMNGAMFRU-UHFFFAOYSA-N
XLogP2.10
TPSA71.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.50
LogP ≤ 52.10
H-Bond Donors ≤ 50
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'}

Analyze 3,4,7,9-tetramethyl-1-octyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,4,7,9-tetramethyl-1-octyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione?
The IUPAC name of 3,4,7,9-tetramethyl-1-octyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione (CID 167997900) is 3,4,7,9-tetramethyl-1-octyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione.
What is the SMILES notation for 3,4,7,9-tetramethyl-1-octyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione?
The canonical SMILES for 3,4,7,9-tetramethyl-1-octyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione is CCCCCCCCN1N=C(C)C(C)[N+]2=C1N=C1C2C(=O)N(C)C(=O)N1C.
What is the InChIKey of 3,4,7,9-tetramethyl-1-octyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione?
The InChIKey is XDOOQJMNGAMFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N6O2/c1-6-7-8-9-10-11-12-24-18-20-16-15(25(18)14(3)13(2)21-24)17(26)23(5)19(27)22(16)4/h14-15H,6-12H2,1-5H3/q+1.
What are the key properties of 3,4,7,9-tetramethyl-1-octyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione?
3,4,7,9-tetramethyl-1-octyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione has a molecular weight of 375.50 g/mol, XLogP of 2.10, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,7,9-tetramethyl-1-octyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione is sourced from PubChem (CID 167997900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).