2,4,7,8-tetramethyl-6-[(2-methylphenyl)methyl]-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione

C19H22N5O2+ — CID 78413752

IUPAC2,4,7,8-tetramethyl-6-[(2-methylphenyl)methyl]-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione
SMILESCc1ccccc1C[n+]1c(C)c(C)n2c1N=C1C2C(=O)N(C)C(=O)N1C
InChIInChI=1S/C19H22N5O2/c1-11-8-6-7-9-14(11)10-23-12(2)13(3)24-15-16(20-18(23)24)21(4)19(26)22(5)17(15)25/h6-9,15H,10H2,1-5H3/q+1
InChIKeyPHNBUISZZSSEDF-UHFFFAOYSA-N
MW352.42 g/mol
LogP1.86
Rot. Bonds2

About 2,4,7,8-tetramethyl-6-[(2-methylphenyl)methyl]-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione

2,4,7,8-tetramethyl-6-[(2-methylphenyl)methyl]-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione (PubChem CID 78413752) has the molecular formula C19H22N5O2+ and a molecular weight of 352.42 g/mol. Its IUPAC name is 2,4,7,8-tetramethyl-6-[(2-methylphenyl)methyl]-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione.

Molecular Properties

Compound Name2,4,7,8-tetramethyl-6-[(2-methylphenyl)methyl]-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione
PubChem CID78413752
Molecular FormulaC19H22N5O2+
Molecular Weight352.42 g/mol
Exact Mass352.18
IUPAC Name2,4,7,8-tetramethyl-6-[(2-methylphenyl)methyl]-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione
SMILESCc1ccccc1C[n+]1c(C)c(C)n2c1N=C1C2C(=O)N(C)C(=O)N1C
InChIInChI=1S/C19H22N5O2/c1-11-8-6-7-9-14(11)10-23-12(2)13(3)24-15-16(20-18(23)24)21(4)19(26)22(5)17(15)25/h6-9,15H,10H2,1-5H3/q+1
InChIKeyPHNBUISZZSSEDF-UHFFFAOYSA-N
XLogP1.86
TPSA61.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(2-methoxyethyl)-2,4,7,8-tetramethyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione
CID 78370935
6-[3-(4-chloroanilino)propyl]-2,4,7,8-tetramethyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione
CID 73328078
6-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2,4,7,8-tetramethyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione
CID 73329132
6-[2-(2,5-dimethoxyanilino)ethyl]-2,4,7,8-tetramethyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione
CID 73394721
6-(furan-2-ylmethyl)-4,7,8-trimethyl-2-(2-piperidin-1-ylethyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione
CID 78369179
4,7,8-trimethyl-6-(2-morpholin-4-ylethyl)-2-(naphthalen-1-ylmethyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione
CID 73281235
6-butyl-2-ethyl-4,7,8-trimethyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione
CID 73281441
6-(2-hydroxyethyl)-4,7,8-trimethyl-2-propyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione
CID 73281173
4,7,8-trimethyl-6-(3-morpholin-4-ylpropyl)-2-(2-phenylethyl)-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione
CID 73280542
4,7,8-trimethyl-6-prop-2-enyl-2-propyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione
CID 78305465
8-[(4-benzylpiperazin-1-yl)methyl]-1,3-dimethyl-7-[(2-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione
CID 74580070
4,7,8-trimethyl-2-prop-2-enyl-6-propyl-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione
CID 78305481

Frequently Asked Questions

What is the IUPAC name of 2,4,7,8-tetramethyl-6-[(2-methylphenyl)methyl]-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione?
The IUPAC name of 2,4,7,8-tetramethyl-6-[(2-methylphenyl)methyl]-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione (CID 78413752) is 2,4,7,8-tetramethyl-6-[(2-methylphenyl)methyl]-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione.
What is the SMILES notation for 2,4,7,8-tetramethyl-6-[(2-methylphenyl)methyl]-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione?
The canonical SMILES for 2,4,7,8-tetramethyl-6-[(2-methylphenyl)methyl]-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione is Cc1ccccc1C[n+]1c(C)c(C)n2c1N=C1C2C(=O)N(C)C(=O)N1C.
What is the InChIKey of 2,4,7,8-tetramethyl-6-[(2-methylphenyl)methyl]-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione?
The InChIKey is PHNBUISZZSSEDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N5O2/c1-11-8-6-7-9-14(11)10-23-12(2)13(3)24-15-16(20-18(23)24)21(4)19(26)22(5)17(15)25/h6-9,15H,10H2,1-5H3/q+1.
What are the key properties of 2,4,7,8-tetramethyl-6-[(2-methylphenyl)methyl]-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione?
2,4,7,8-tetramethyl-6-[(2-methylphenyl)methyl]-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione has a molecular weight of 352.42 g/mol, XLogP of 1.86, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,7,8-tetramethyl-6-[(2-methylphenyl)methyl]-9aH-purino[7,8-a]imidazol-6-ium-1,3-dione is sourced from PubChem (CID 78413752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).