1,3-dimethyl-8-(4-methylphenyl)-5-propan-2-yl-4aH-purino[8,9-c][1,2,4]triazol-1-ium-2,4-dione

C18H21N6O2+ — CID 73328289

IUPAC1,3-dimethyl-8-(4-methylphenyl)-5-propan-2-yl-4aH-purino[8,9-c][1,2,4]triazol-1-ium-2,4-dione
SMILESCc1ccc(-c2nnc3n2C2=[N+](C)C(=O)N(C)C(=O)C2N3C(C)C)cc1
InChIInChI=1S/C18H21N6O2/c1-10(2)23-13-15(21(4)18(26)22(5)16(13)25)24-14(19-20-17(23)24)12-8-6-11(3)7-9-12/h6-10,13H,1-5H3/q+1
InChIKeyMKTGKGXXSWFAHE-UHFFFAOYSA-N
MW353.41 g/mol
LogP1.33
Rot. Bonds2

About 1,3-dimethyl-8-(4-methylphenyl)-5-propan-2-yl-4aH-purino[8,9-c][1,2,4]triazol-1-ium-2,4-dione

1,3-dimethyl-8-(4-methylphenyl)-5-propan-2-yl-4aH-purino[8,9-c][1,2,4]triazol-1-ium-2,4-dione (PubChem CID 73328289) has the molecular formula C18H21N6O2+ and a molecular weight of 353.41 g/mol. Its IUPAC name is 1,3-dimethyl-8-(4-methylphenyl)-5-propan-2-yl-4aH-purino[8,9-c][1,2,4]triazol-1-ium-2,4-dione.

Molecular Properties

Compound Name1,3-dimethyl-8-(4-methylphenyl)-5-propan-2-yl-4aH-purino[8,9-c][1,2,4]triazol-1-ium-2,4-dione
PubChem CID73328289
Molecular FormulaC18H21N6O2+
Molecular Weight353.41 g/mol
Exact Mass353.17
IUPAC Name1,3-dimethyl-8-(4-methylphenyl)-5-propan-2-yl-4aH-purino[8,9-c][1,2,4]triazol-1-ium-2,4-dione
SMILESCc1ccc(-c2nnc3n2C2=[N+](C)C(=O)N(C)C(=O)C2N3C(C)C)cc1
InChIInChI=1S/C18H21N6O2/c1-10(2)23-13-15(21(4)18(26)22(5)16(13)25)24-14(19-20-17(23)24)12-8-6-11(3)7-9-12/h6-10,13H,1-5H3/q+1
InChIKeyMKTGKGXXSWFAHE-UHFFFAOYSA-N
XLogP1.33
TPSA74.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.41
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-8-(4-methylphenyl)-5-propan-2-yl-4aH-purino[8,9-c][1,2,4]triazol-1-ium-2,4-dione?
The IUPAC name of 1,3-dimethyl-8-(4-methylphenyl)-5-propan-2-yl-4aH-purino[8,9-c][1,2,4]triazol-1-ium-2,4-dione (CID 73328289) is 1,3-dimethyl-8-(4-methylphenyl)-5-propan-2-yl-4aH-purino[8,9-c][1,2,4]triazol-1-ium-2,4-dione.
What is the SMILES notation for 1,3-dimethyl-8-(4-methylphenyl)-5-propan-2-yl-4aH-purino[8,9-c][1,2,4]triazol-1-ium-2,4-dione?
The canonical SMILES for 1,3-dimethyl-8-(4-methylphenyl)-5-propan-2-yl-4aH-purino[8,9-c][1,2,4]triazol-1-ium-2,4-dione is Cc1ccc(-c2nnc3n2C2=[N+](C)C(=O)N(C)C(=O)C2N3C(C)C)cc1.
What is the InChIKey of 1,3-dimethyl-8-(4-methylphenyl)-5-propan-2-yl-4aH-purino[8,9-c][1,2,4]triazol-1-ium-2,4-dione?
The InChIKey is MKTGKGXXSWFAHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N6O2/c1-10(2)23-13-15(21(4)18(26)22(5)16(13)25)24-14(19-20-17(23)24)12-8-6-11(3)7-9-12/h6-10,13H,1-5H3/q+1.
What are the key properties of 1,3-dimethyl-8-(4-methylphenyl)-5-propan-2-yl-4aH-purino[8,9-c][1,2,4]triazol-1-ium-2,4-dione?
1,3-dimethyl-8-(4-methylphenyl)-5-propan-2-yl-4aH-purino[8,9-c][1,2,4]triazol-1-ium-2,4-dione has a molecular weight of 353.41 g/mol, XLogP of 1.33, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-8-(4-methylphenyl)-5-propan-2-yl-4aH-purino[8,9-c][1,2,4]triazol-1-ium-2,4-dione is sourced from PubChem (CID 73328289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).