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

C17H27N6O2+ — CID 167999435

IUPAC1,7-dibutyl-3,9-dimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
SMILESCCCCN1N=C(C)C[N+]2=C1N=C1C2C(=O)N(CCCC)C(=O)N1C
InChIInChI=1S/C17H27N6O2/c1-5-7-9-21-15(24)13-14(20(4)17(21)25)18-16-22(13)11-12(3)19-23(16)10-8-6-2/h13H,5-11H2,1-4H3/q+1
InChIKeyLFSKGKJJBRNBNM-UHFFFAOYSA-N
MW347.44 g/mol
LogP1.32
Rot. Bonds6

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

1,7-dibutyl-3,9-dimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione (PubChem CID 167999435) has the molecular formula C17H27N6O2+ and a molecular weight of 347.44 g/mol. Its IUPAC name is 1,7-dibutyl-3,9-dimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione.

Molecular Properties

Compound Name1,7-dibutyl-3,9-dimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
PubChem CID167999435
Molecular FormulaC17H27N6O2+
Molecular Weight347.44 g/mol
Exact Mass347.22
IUPAC Name1,7-dibutyl-3,9-dimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
SMILESCCCCN1N=C(C)C[N+]2=C1N=C1C2C(=O)N(CCCC)C(=O)N1C
InChIInChI=1S/C17H27N6O2/c1-5-7-9-21-15(24)13-14(20(4)17(21)25)18-16-22(13)11-12(3)19-23(16)10-8-6-2/h13H,5-11H2,1-4H3/q+1
InChIKeyLFSKGKJJBRNBNM-UHFFFAOYSA-N
XLogP1.32
TPSA71.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
1-butyl-3,7,9-trimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 167999344
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
1-hexyl-3,7,9-trimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 167999674
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
3,9-dimethyl-1-(2-piperidin-1-ylethyl)-7-propyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 167999422
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-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
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
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
2-decyl-4-methyl-8,9a-dihydro-7H-purino[8,7-b][1,3]thiazol-9-ium-1,3-dione
CID 78302962

Frequently Asked Questions

What is the IUPAC name of 1,7-dibutyl-3,9-dimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione?
The IUPAC name of 1,7-dibutyl-3,9-dimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione (CID 167999435) is 1,7-dibutyl-3,9-dimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione.
What is the SMILES notation for 1,7-dibutyl-3,9-dimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione?
The canonical SMILES for 1,7-dibutyl-3,9-dimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione is CCCCN1N=C(C)C[N+]2=C1N=C1C2C(=O)N(CCCC)C(=O)N1C.
What is the InChIKey of 1,7-dibutyl-3,9-dimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione?
The InChIKey is LFSKGKJJBRNBNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N6O2/c1-5-7-9-21-15(24)13-14(20(4)17(21)25)18-16-22(13)11-12(3)19-23(16)10-8-6-2/h13H,5-11H2,1-4H3/q+1.
What are the key properties of 1,7-dibutyl-3,9-dimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione?
1,7-dibutyl-3,9-dimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione has a molecular weight of 347.44 g/mol, XLogP of 1.32, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-dibutyl-3,9-dimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione is sourced from PubChem (CID 167999435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).