7-tert-butyl-3,9-dimethyl-1,4,5a,9a-tetrahydropurino[8,7-c][1,2,4]triazine-6,8-dione;4-tert-butyl-6,12-dimethyl-4,6,10,11-tetraza-1-azoniatricyclo[7.4.0.02,7]trideca-1(9),11-diene-3,5-dione

C27H42N11O4+ — CID 159841241

IUPAC7-tert-butyl-3,9-dimethyl-1,4,5a,9a-tetrahydropurino[8,7-c][1,2,4]triazine-6,8-dione;4-tert-butyl-6,12-dimethyl-4,6,10,11-tetraza-1-azoniatricyclo[7.4.0.02,7]trideca-1(9),11-diene-3,5-dione
SMILESCC1=NNC2=NC3C(C(=O)N(C(C)(C)C)C(=O)N3C)N2C1.CC1=NNC2=[N+](C1)C1C(=O)N(C(C)(C)C)C(=O)N(C)C1C2
InChIInChI=1S/C14H21N5O2.C13H20N6O2/c1-8-7-18-10(16-15-8)6-9-11(18)12(20)19(14(2,3)4)13(21)17(9)5;1-7-6-18-8-9(14-11(18)16-15-7)17(5)12(21)19(10(8)20)13(2,3)4/h9,11H,6-7H2,1-5H3;8-9H,6H2,1-5H3,(H,14,16)/p+1
InChIKeyNPLIIUAZWYLTOU-UHFFFAOYSA-O
MW584.71 g/mol
LogP0.23
Rot. Bonds

About 7-tert-butyl-3,9-dimethyl-1,4,5a,9a-tetrahydropurino[8,7-c][1,2,4]triazine-6,8-dione;4-tert-butyl-6,12-dimethyl-4,6,10,11-tetraza-1-azoniatricyclo[7.4.0.02,7]trideca-1(9),11-diene-3,5-dione

7-tert-butyl-3,9-dimethyl-1,4,5a,9a-tetrahydropurino[8,7-c][1,2,4]triazine-6,8-dione;4-tert-butyl-6,12-dimethyl-4,6,10,11-tetraza-1-azoniatricyclo[7.4.0.02,7]trideca-1(9),11-diene-3,5-dione (PubChem CID 159841241) has the molecular formula C27H42N11O4+ and a molecular weight of 584.71 g/mol. Its IUPAC name is 7-tert-butyl-3,9-dimethyl-1,4,5a,9a-tetrahydropurino[8,7-c][1,2,4]triazine-6,8-dione;4-tert-butyl-6,12-dimethyl-4,6,10,11-tetraza-1-azoniatricyclo[7.4.0.02,7]trideca-1(9),11-diene-3,5-dione.

Molecular Properties

Compound Name7-tert-butyl-3,9-dimethyl-1,4,5a,9a-tetrahydropurino[8,7-c][1,2,4]triazine-6,8-dione;4-tert-butyl-6,12-dimethyl-4,6,10,11-tetraza-1-azoniatricyclo[7.4.0.02,7]trideca-1(9),11-diene-3,5-dione
PubChem CID159841241
Molecular FormulaC27H42N11O4+
Molecular Weight584.71 g/mol
Exact Mass584.34
IUPAC Name7-tert-butyl-3,9-dimethyl-1,4,5a,9a-tetrahydropurino[8,7-c][1,2,4]triazine-6,8-dione;4-tert-butyl-6,12-dimethyl-4,6,10,11-tetraza-1-azoniatricyclo[7.4.0.02,7]trideca-1(9),11-diene-3,5-dione
SMILESCC1=NNC2=NC3C(C(=O)N(C(C)(C)C)C(=O)N3C)N2C1.CC1=NNC2=[N+](C1)C1C(=O)N(C(C)(C)C)C(=O)N(C)C1C2
InChIInChI=1S/C14H21N5O2.C13H20N6O2/c1-8-7-18-10(16-15-8)6-9-11(18)12(20)19(14(2,3)4)13(21)17(9)5;1-7-6-18-8-9(14-11(18)16-15-7)17(5)12(21)19(10(8)20)13(2,3)4/h9,11H,6-7H2,1-5H3;8-9H,6H2,1-5H3,(H,14,16)/p+1
InChIKeyNPLIIUAZWYLTOU-UHFFFAOYSA-O
XLogP0.23
TPSA148.63 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.71
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 7-tert-butyl-3,9-dimethyl-1,4,5a,9a-tetrahydropurino[8,7-c][1,2,4]triazine-6,8-dione;4-tert-butyl-6,12-dimethyl-4,6,10,11-tetraza-1-azoniatricyclo[7.4.0.02,7]trideca-1(9),11-diene-3,5-dione with MolForge

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Related Compounds

4-Tert-butyl-6,12-dimethyl-4,6,10,11-tetraza-1-azoniatricyclo[7.4.0.02,7]trideca-1(9),11-diene-3,5-dione
CID 58245026
3,9-Dimethyl-1,7-bis(2-piperidin-1-ylethyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 73284324
3,4,9-Trimethyl-1,7-bis(2-piperidin-1-ylethyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 73326816

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-3,9-dimethyl-1,4,5a,9a-tetrahydropurino[8,7-c][1,2,4]triazine-6,8-dione;4-tert-butyl-6,12-dimethyl-4,6,10,11-tetraza-1-azoniatricyclo[7.4.0.02,7]trideca-1(9),11-diene-3,5-dione?
The IUPAC name of 7-tert-butyl-3,9-dimethyl-1,4,5a,9a-tetrahydropurino[8,7-c][1,2,4]triazine-6,8-dione;4-tert-butyl-6,12-dimethyl-4,6,10,11-tetraza-1-azoniatricyclo[7.4.0.02,7]trideca-1(9),11-diene-3,5-dione (CID 159841241) is 7-tert-butyl-3,9-dimethyl-1,4,5a,9a-tetrahydropurino[8,7-c][1,2,4]triazine-6,8-dione;4-tert-butyl-6,12-dimethyl-4,6,10,11-tetraza-1-azoniatricyclo[7.4.0.02,7]trideca-1(9),11-diene-3,5-dione.
What is the SMILES notation for 7-tert-butyl-3,9-dimethyl-1,4,5a,9a-tetrahydropurino[8,7-c][1,2,4]triazine-6,8-dione;4-tert-butyl-6,12-dimethyl-4,6,10,11-tetraza-1-azoniatricyclo[7.4.0.02,7]trideca-1(9),11-diene-3,5-dione?
The canonical SMILES for 7-tert-butyl-3,9-dimethyl-1,4,5a,9a-tetrahydropurino[8,7-c][1,2,4]triazine-6,8-dione;4-tert-butyl-6,12-dimethyl-4,6,10,11-tetraza-1-azoniatricyclo[7.4.0.02,7]trideca-1(9),11-diene-3,5-dione is CC1=NNC2=NC3C(C(=O)N(C(C)(C)C)C(=O)N3C)N2C1.CC1=NNC2=[N+](C1)C1C(=O)N(C(C)(C)C)C(=O)N(C)C1C2.
What is the InChIKey of 7-tert-butyl-3,9-dimethyl-1,4,5a,9a-tetrahydropurino[8,7-c][1,2,4]triazine-6,8-dione;4-tert-butyl-6,12-dimethyl-4,6,10,11-tetraza-1-azoniatricyclo[7.4.0.02,7]trideca-1(9),11-diene-3,5-dione?
The InChIKey is NPLIIUAZWYLTOU-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H21N5O2.C13H20N6O2/c1-8-7-18-10(16-15-8)6-9-11(18)12(20)19(14(2,3)4)13(21)17(9)5;1-7-6-18-8-9(14-11(18)16-15-7)17(5)12(21)19(10(8)20)13(2,3)4/h9,11H,6-7H2,1-5H3;8-9H,6H2,1-5H3,(H,14,16)/p+1.
What are the key properties of 7-tert-butyl-3,9-dimethyl-1,4,5a,9a-tetrahydropurino[8,7-c][1,2,4]triazine-6,8-dione;4-tert-butyl-6,12-dimethyl-4,6,10,11-tetraza-1-azoniatricyclo[7.4.0.02,7]trideca-1(9),11-diene-3,5-dione?
7-tert-butyl-3,9-dimethyl-1,4,5a,9a-tetrahydropurino[8,7-c][1,2,4]triazine-6,8-dione;4-tert-butyl-6,12-dimethyl-4,6,10,11-tetraza-1-azoniatricyclo[7.4.0.02,7]trideca-1(9),11-diene-3,5-dione has a molecular weight of 584.71 g/mol, XLogP of 0.23, 0 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-3,9-dimethyl-1,4,5a,9a-tetrahydropurino[8,7-c][1,2,4]triazine-6,8-dione;4-tert-butyl-6,12-dimethyl-4,6,10,11-tetraza-1-azoniatricyclo[7.4.0.02,7]trideca-1(9),11-diene-3,5-dione is sourced from PubChem (CID 159841241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).