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

C16H25N6O2+ — CID 167999674

IUPAC1-hexyl-3,7,9-trimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
SMILESCCCCCCN1N=C(C)C[N+]2=C1N=C1C2C(=O)N(C)C(=O)N1C
InChIInChI=1S/C16H25N6O2/c1-5-6-7-8-9-22-15-17-13-12(21(15)10-11(2)18-22)14(23)20(4)16(24)19(13)3/h12H,5-10H2,1-4H3/q+1
InChIKeyUISWIZPYHAOSGG-UHFFFAOYSA-N
MW333.42 g/mol
LogP0.93
Rot. Bonds5

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

1-hexyl-3,7,9-trimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione (PubChem CID 167999674) has the molecular formula C16H25N6O2+ and a molecular weight of 333.42 g/mol. Its IUPAC name is 1-hexyl-3,7,9-trimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione.

Molecular Properties

Compound Name1-hexyl-3,7,9-trimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
PubChem CID167999674
Molecular FormulaC16H25N6O2+
Molecular Weight333.42 g/mol
Exact Mass333.20
IUPAC Name1-hexyl-3,7,9-trimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
SMILESCCCCCCN1N=C(C)C[N+]2=C1N=C1C2C(=O)N(C)C(=O)N1C
InChIInChI=1S/C16H25N6O2/c1-5-6-7-8-9-22-15-17-13-12(21(15)10-11(2)18-22)14(23)20(4)16(24)19(13)3/h12H,5-10H2,1-4H3/q+1
InChIKeyUISWIZPYHAOSGG-UHFFFAOYSA-N
XLogP0.93
TPSA71.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.42
LogP ≤ 50.93
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'}

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Related Compounds

1-butyl-3,7,9-trimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 167999344
1,7-dibutyl-3,9-dimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 167999435
1-(3-hydroxypropyl)-3,9-dimethyl-7-pentyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 73393970
2-(3,7,9-trimethyl-6,8-dioxo-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-1-yl)acetic acid
CID 167999361
1-butyl-3-tert-butyl-7,9-dimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 167999586
3,7,9-trimethyl-1-(2-morpholin-4-ylethyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 73329036
3,7,9-trimethyl-1-[(4-methylphenyl)methyl]-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 167999612
7-butyl-3,9-dimethyl-1-(2-methylprop-2-enyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 167999438
3,4,7,9-tetramethyl-1-octyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 167997900
3,9-dimethyl-1-(2-morpholin-4-ylethyl)-7-propyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 167999423
1-ethyl-3,9-dimethyl-7-(2-methylprop-2-enyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 167998156
1-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-3,7,9-trimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 167999555

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-3,7,9-trimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione?
The IUPAC name of 1-hexyl-3,7,9-trimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione (CID 167999674) is 1-hexyl-3,7,9-trimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione.
What is the SMILES notation for 1-hexyl-3,7,9-trimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione?
The canonical SMILES for 1-hexyl-3,7,9-trimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione is CCCCCCN1N=C(C)C[N+]2=C1N=C1C2C(=O)N(C)C(=O)N1C.
What is the InChIKey of 1-hexyl-3,7,9-trimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione?
The InChIKey is UISWIZPYHAOSGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N6O2/c1-5-6-7-8-9-22-15-17-13-12(21(15)10-11(2)18-22)14(23)20(4)16(24)19(13)3/h12H,5-10H2,1-4H3/q+1.
What are the key properties of 1-hexyl-3,7,9-trimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione?
1-hexyl-3,7,9-trimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione has a molecular weight of 333.42 g/mol, XLogP of 0.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-3,7,9-trimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione is sourced from PubChem (CID 167999674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).