6-(2-ethylphenyl)-4,7,8-trimethyl-2-(2-morpholin-4-ylethyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione

C24H31N6O3+ — CID 73328343

IUPAC6-(2-ethylphenyl)-4,7,8-trimethyl-2-(2-morpholin-4-ylethyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
SMILESCCc1ccccc1-n1c(C)c(C)[n+]2c1N=C1C2C(=O)N(CCN2CCOCC2)C(=O)N1C
InChIInChI=1S/C24H31N6O3/c1-5-18-8-6-7-9-19(18)29-16(2)17(3)30-20-21(25-23(29)30)26(4)24(32)28(22(20)31)11-10-27-12-14-33-15-13-27/h6-9,20H,5,10-15H2,1-4H3/q+1
InChIKeyQSRPJDSWYVONGN-UHFFFAOYSA-N
MW451.55 g/mol
LogP1.75
Rot. Bonds5

About 6-(2-ethylphenyl)-4,7,8-trimethyl-2-(2-morpholin-4-ylethyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione

6-(2-ethylphenyl)-4,7,8-trimethyl-2-(2-morpholin-4-ylethyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione (PubChem CID 73328343) has the molecular formula C24H31N6O3+ and a molecular weight of 451.55 g/mol. Its IUPAC name is 6-(2-ethylphenyl)-4,7,8-trimethyl-2-(2-morpholin-4-ylethyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione.

Molecular Properties

Compound Name6-(2-ethylphenyl)-4,7,8-trimethyl-2-(2-morpholin-4-ylethyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
PubChem CID73328343
Molecular FormulaC24H31N6O3+
Molecular Weight451.55 g/mol
Exact Mass451.25
IUPAC Name6-(2-ethylphenyl)-4,7,8-trimethyl-2-(2-morpholin-4-ylethyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
SMILESCCc1ccccc1-n1c(C)c(C)[n+]2c1N=C1C2C(=O)N(CCN2CCOCC2)C(=O)N1C
InChIInChI=1S/C24H31N6O3/c1-5-18-8-6-7-9-19(18)29-16(2)17(3)30-20-21(25-23(29)30)26(4)24(32)28(22(20)31)11-10-27-12-14-33-15-13-27/h6-9,20H,5,10-15H2,1-4H3/q+1
InChIKeyQSRPJDSWYVONGN-UHFFFAOYSA-N
XLogP1.75
TPSA74.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 51.75
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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Related Compounds

6-cyclohexyl-4,7,8-trimethyl-2-(2-morpholin-4-ylethyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78369489
6-(4-bromophenyl)-4,7,8-trimethyl-2-(2-piperidin-1-ylethyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 73280915
6-(2-fluorophenyl)-2,4,7,8-tetramethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78413690
6-cyclohexyl-4,7,8-trimethyl-2-(2-piperidin-1-ylethyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 74476865
6-(2-hydroxyethyl)-4,7-dimethyl-2-(2-morpholin-4-ylethyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 73328672
4,7,8-trimethyl-2-[(2-methylphenyl)methyl]-6-propan-2-yl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78413714
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
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
1-[(2-chlorophenyl)methyl]-3,7-dimethyl-8-(3-morpholin-4-ylpropylamino)-5H-purin-7-ium-2,6-dione
CID 73327963
1-methyl-9-(3-methylphenyl)-3-(2-morpholin-4-ylethyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
CID 167999294
3-methyl-1-(2-morpholin-4-ylethyl)-7-prop-2-enyl-8-(3,4,5-trimethylpyrazol-1-yl)-5H-purin-7-ium-2,6-dione
CID 73338290
2-[6-(3-methoxyphenyl)-4,7,8-trimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-2-yl]acetamide
CID 73280896

Frequently Asked Questions

What is the IUPAC name of 6-(2-ethylphenyl)-4,7,8-trimethyl-2-(2-morpholin-4-ylethyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione?
The IUPAC name of 6-(2-ethylphenyl)-4,7,8-trimethyl-2-(2-morpholin-4-ylethyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione (CID 73328343) is 6-(2-ethylphenyl)-4,7,8-trimethyl-2-(2-morpholin-4-ylethyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione.
What is the SMILES notation for 6-(2-ethylphenyl)-4,7,8-trimethyl-2-(2-morpholin-4-ylethyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione?
The canonical SMILES for 6-(2-ethylphenyl)-4,7,8-trimethyl-2-(2-morpholin-4-ylethyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione is CCc1ccccc1-n1c(C)c(C)[n+]2c1N=C1C2C(=O)N(CCN2CCOCC2)C(=O)N1C.
What is the InChIKey of 6-(2-ethylphenyl)-4,7,8-trimethyl-2-(2-morpholin-4-ylethyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione?
The InChIKey is QSRPJDSWYVONGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N6O3/c1-5-18-8-6-7-9-19(18)29-16(2)17(3)30-20-21(25-23(29)30)26(4)24(32)28(22(20)31)11-10-27-12-14-33-15-13-27/h6-9,20H,5,10-15H2,1-4H3/q+1.
What are the key properties of 6-(2-ethylphenyl)-4,7,8-trimethyl-2-(2-morpholin-4-ylethyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione?
6-(2-ethylphenyl)-4,7,8-trimethyl-2-(2-morpholin-4-ylethyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione has a molecular weight of 451.55 g/mol, XLogP of 1.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-ethylphenyl)-4,7,8-trimethyl-2-(2-morpholin-4-ylethyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione is sourced from PubChem (CID 73328343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).