3-tert-butyl-9-methyl-1,7-bis(prop-2-enyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione

C18H25N6O2+ — CID 167999590

IUPAC3-tert-butyl-9-methyl-1,7-bis(prop-2-enyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
SMILESC=CCN1N=C(C(C)(C)C)C[N+]2=C1N=C1C2C(=O)N(CC=C)C(=O)N1C
InChIInChI=1S/C18H25N6O2/c1-7-9-22-15(25)13-14(21(6)17(22)26)19-16-23(13)11-12(18(3,4)5)20-24(16)10-8-2/h7-8,13H,1-2,9-11H2,3-6H3/q+1
InChIKeyLPAMLOQGAXNTHV-UHFFFAOYSA-N
MW357.44 g/mol
LogP1.12
Rot. Bonds4

About 3-tert-butyl-9-methyl-1,7-bis(prop-2-enyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione

3-tert-butyl-9-methyl-1,7-bis(prop-2-enyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione (PubChem CID 167999590) has the molecular formula C18H25N6O2+ and a molecular weight of 357.44 g/mol. Its IUPAC name is 3-tert-butyl-9-methyl-1,7-bis(prop-2-enyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione.

Molecular Properties

Compound Name3-tert-butyl-9-methyl-1,7-bis(prop-2-enyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
PubChem CID167999590
Molecular FormulaC18H25N6O2+
Molecular Weight357.44 g/mol
Exact Mass357.20
IUPAC Name3-tert-butyl-9-methyl-1,7-bis(prop-2-enyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
SMILESC=CCN1N=C(C(C)(C)C)C[N+]2=C1N=C1C2C(=O)N(CC=C)C(=O)N1C
InChIInChI=1S/C18H25N6O2/c1-7-9-22-15(25)13-14(21(6)17(22)26)19-16-23(13)11-12(18(3,4)5)20-24(16)10-8-2/h7-8,13H,1-2,9-11H2,3-6H3/q+1
InChIKeyLPAMLOQGAXNTHV-UHFFFAOYSA-N
XLogP1.12
TPSA71.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-tert-butyl-9-methyl-1,7-bis(2-methylprop-2-enyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 167999509
3-tert-butyl-7,9-dimethyl-1-(2-methylprop-2-enyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 167999388
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-tert-butyl-1-[(4-chlorophenyl)methyl]-7,9-dimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 167998843
3-tert-butyl-1-[(2-fluorophenyl)methyl]-7,9-dimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 167999392
1,7-dibutyl-3,9-dimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 167999435
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
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
3,9-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-(3-hydroxypropyl)-3,9-dimethyl-7-pentyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 73393970
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
6-cyclopentyl-4,7,8-trimethyl-2-prop-2-enyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78411556

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-9-methyl-1,7-bis(prop-2-enyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione?
The IUPAC name of 3-tert-butyl-9-methyl-1,7-bis(prop-2-enyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione (CID 167999590) is 3-tert-butyl-9-methyl-1,7-bis(prop-2-enyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione.
What is the SMILES notation for 3-tert-butyl-9-methyl-1,7-bis(prop-2-enyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione?
The canonical SMILES for 3-tert-butyl-9-methyl-1,7-bis(prop-2-enyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione is C=CCN1N=C(C(C)(C)C)C[N+]2=C1N=C1C2C(=O)N(CC=C)C(=O)N1C.
What is the InChIKey of 3-tert-butyl-9-methyl-1,7-bis(prop-2-enyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione?
The InChIKey is LPAMLOQGAXNTHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N6O2/c1-7-9-22-15(25)13-14(21(6)17(22)26)19-16-23(13)11-12(18(3,4)5)20-24(16)10-8-2/h7-8,13H,1-2,9-11H2,3-6H3/q+1.
What are the key properties of 3-tert-butyl-9-methyl-1,7-bis(prop-2-enyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione?
3-tert-butyl-9-methyl-1,7-bis(prop-2-enyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione has a molecular weight of 357.44 g/mol, XLogP of 1.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-9-methyl-1,7-bis(prop-2-enyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione is sourced from PubChem (CID 167999590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).