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

C18H21N6O2+ — CID 167999612

IUPAC3,7,9-trimethyl-1-[(4-methylphenyl)methyl]-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
SMILESCC1=NN(Cc2ccc(C)cc2)C2=[N+](C1)C1C(=O)N(C)C(=O)N(C)C1=N2
InChIInChI=1S/C18H21N6O2/c1-11-5-7-13(8-6-11)10-24-17-19-15-14(23(17)9-12(2)20-24)16(25)22(4)18(26)21(15)3/h5-8,14H,9-10H2,1-4H3/q+1
InChIKeyRIRMENHSSLKSLQ-UHFFFAOYSA-N
MW353.41 g/mol
LogP0.86
Rot. Bonds2

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

3,7,9-trimethyl-1-[(4-methylphenyl)methyl]-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione (PubChem CID 167999612) has the molecular formula C18H21N6O2+ and a molecular weight of 353.41 g/mol. Its IUPAC name is 3,7,9-trimethyl-1-[(4-methylphenyl)methyl]-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione.

Molecular Properties

Compound Name3,7,9-trimethyl-1-[(4-methylphenyl)methyl]-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
PubChem CID167999612
Molecular FormulaC18H21N6O2+
Molecular Weight353.41 g/mol
Exact Mass353.17
IUPAC Name3,7,9-trimethyl-1-[(4-methylphenyl)methyl]-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
SMILESCC1=NN(Cc2ccc(C)cc2)C2=[N+](C1)C1C(=O)N(C)C(=O)N(C)C1=N2
InChIInChI=1S/C18H21N6O2/c1-11-5-7-13(8-6-11)10-24-17-19-15-14(23(17)9-12(2)20-24)16(25)22(4)18(26)21(15)3/h5-8,14H,9-10H2,1-4H3/q+1
InChIKeyRIRMENHSSLKSLQ-UHFFFAOYSA-N
XLogP0.86
TPSA71.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.41
LogP ≤ 50.86
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-butyl-3,7,9-trimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 167999344
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
1-hexyl-3,7,9-trimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 167999674
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-(2-morpholin-4-ylethyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 73329036
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
1,7-dibutyl-3,9-dimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 167999435
7-benzyl-3,9-dimethyl-1-propan-2-yl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 73280144
1-[(2-chlorophenyl)methyl]-3-(4-fluorophenyl)-7,9-dimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 73280343
1-[(3,4-dichlorophenyl)methyl]-3,4,7,9-tetramethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 73280392
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-butyl-3-tert-butyl-7,9-dimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 167999586

Frequently Asked Questions

What is the IUPAC name of 3,7,9-trimethyl-1-[(4-methylphenyl)methyl]-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione?
The IUPAC name of 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) is 3,7,9-trimethyl-1-[(4-methylphenyl)methyl]-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione.
What is the SMILES notation for 3,7,9-trimethyl-1-[(4-methylphenyl)methyl]-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione?
The canonical SMILES for 3,7,9-trimethyl-1-[(4-methylphenyl)methyl]-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione is CC1=NN(Cc2ccc(C)cc2)C2=[N+](C1)C1C(=O)N(C)C(=O)N(C)C1=N2.
What is the InChIKey of 3,7,9-trimethyl-1-[(4-methylphenyl)methyl]-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione?
The InChIKey is RIRMENHSSLKSLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N6O2/c1-11-5-7-13(8-6-11)10-24-17-19-15-14(23(17)9-12(2)20-24)16(25)22(4)18(26)21(15)3/h5-8,14H,9-10H2,1-4H3/q+1.
What are the key properties of 3,7,9-trimethyl-1-[(4-methylphenyl)methyl]-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione?
3,7,9-trimethyl-1-[(4-methylphenyl)methyl]-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione has a molecular weight of 353.41 g/mol, XLogP of 0.86, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7,9-trimethyl-1-[(4-methylphenyl)methyl]-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione is sourced from PubChem (CID 167999612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).