3,4,7,9-tetramethyl-1-[(E)-3-phenylprop-2-enyl]-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione

C20H23N6O2+ — CID 167999377

IUPAC3,4,7,9-tetramethyl-1-[(E)-3-phenylprop-2-enyl]-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
SMILESCC1=NN(C/C=C/c2ccccc2)C2=[N+](C1C)C1C(=O)N(C)C(=O)N(C)C1=N2
InChIInChI=1S/C20H23N6O2/c1-13-14(2)26-16-17(23(3)20(28)24(4)18(16)27)21-19(26)25(22-13)12-8-11-15-9-6-5-7-10-15/h5-11,14,16H,12H2,1-4H3/q+1/b11-8+
InChIKeyQWENEHKFYRAQCC-DHZHZOJOSA-N
MW379.44 g/mol
LogP1.45
Rot. Bonds3

About 3,4,7,9-tetramethyl-1-[(E)-3-phenylprop-2-enyl]-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione

3,4,7,9-tetramethyl-1-[(E)-3-phenylprop-2-enyl]-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione (PubChem CID 167999377) has the molecular formula C20H23N6O2+ and a molecular weight of 379.44 g/mol. Its IUPAC name is 3,4,7,9-tetramethyl-1-[(E)-3-phenylprop-2-enyl]-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione.

Molecular Properties

Compound Name3,4,7,9-tetramethyl-1-[(E)-3-phenylprop-2-enyl]-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
PubChem CID167999377
Molecular FormulaC20H23N6O2+
Molecular Weight379.44 g/mol
Exact Mass379.19
IUPAC Name3,4,7,9-tetramethyl-1-[(E)-3-phenylprop-2-enyl]-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
SMILESCC1=NN(C/C=C/c2ccccc2)C2=[N+](C1C)C1C(=O)N(C)C(=O)N(C)C1=N2
InChIInChI=1S/C20H23N6O2/c1-13-14(2)26-16-17(23(3)20(28)24(4)18(16)27)21-19(26)25(22-13)12-8-11-15-9-6-5-7-10-15/h5-11,14,16H,12H2,1-4H3/q+1/b11-8+
InChIKeyQWENEHKFYRAQCC-DHZHZOJOSA-N
XLogP1.45
TPSA71.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3,4,7,9-tetramethyl-1-[(E)-3-phenylprop-2-enyl]-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione with MolForge

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Related Compounds

1-[(2,5-dimethylphenyl)methyl]-3,4,7,9-tetramethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 167999372
1-[(2,4-dichlorophenyl)methyl]-3,4,7,9-tetramethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 167999375
1-(2-ethoxyethyl)-7-ethyl-3,4,9-trimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 167999691
1-(2-methoxyethyl)-3,4,9-trimethyl-7-propyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 167999427
7-[(2,5-dimethylphenyl)methyl]-1,3,4,9-tetramethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 156590544
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
1,3-dimethyl-7-[(E)-3-phenylprop-2-enyl]-8-(piperidin-1-ylmethyl)-4,5-dihydropurine-2,6-dione
CID 167999211
1,3,7-trimethyl-8-phenoxy-5H-purin-7-ium-2,6-dione
CID 78172743
7-benzyl-1,3-dimethyl-8-[(3-methylphenyl)methylsulfanyl]-5H-purin-7-ium-2,6-dione
CID 78212612
7,9-dimethyl-3-phenyl-1-[(E)-3-phenylprop-2-enyl]-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 156593280
6-(4-fluorophenyl)-2,4-dimethyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78373265
8-(benzylamino)-1,3-dimethyl-7-[(3-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione
CID 78212618

Frequently Asked Questions

What is the IUPAC name of 3,4,7,9-tetramethyl-1-[(E)-3-phenylprop-2-enyl]-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-[(E)-3-phenylprop-2-enyl]-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione (CID 167999377) is 3,4,7,9-tetramethyl-1-[(E)-3-phenylprop-2-enyl]-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-[(E)-3-phenylprop-2-enyl]-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-[(E)-3-phenylprop-2-enyl]-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione is CC1=NN(C/C=C/c2ccccc2)C2=[N+](C1C)C1C(=O)N(C)C(=O)N(C)C1=N2.
What is the InChIKey of 3,4,7,9-tetramethyl-1-[(E)-3-phenylprop-2-enyl]-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione?
The InChIKey is QWENEHKFYRAQCC-DHZHZOJOSA-N. The full InChI is InChI=1S/C20H23N6O2/c1-13-14(2)26-16-17(23(3)20(28)24(4)18(16)27)21-19(26)25(22-13)12-8-11-15-9-6-5-7-10-15/h5-11,14,16H,12H2,1-4H3/q+1/b11-8+.
What are the key properties of 3,4,7,9-tetramethyl-1-[(E)-3-phenylprop-2-enyl]-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione?
3,4,7,9-tetramethyl-1-[(E)-3-phenylprop-2-enyl]-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione has a molecular weight of 379.44 g/mol, XLogP of 1.45, 3 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-[(E)-3-phenylprop-2-enyl]-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione is sourced from PubChem (CID 167999377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).