8-[(2E)-2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-1-ethyl-3,7-dimethyl-5H-purin-7-ium-2,6-dione

C18H23N6O3+ — CID 167997844

IUPAC8-[(2E)-2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-1-ethyl-3,7-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCCOc1ccc(/C=N/NC2=[N+](C)C3C(=O)N(CC)C(=O)N(C)C3=N2)cc1
InChIInChI=1S/C18H22N6O3/c1-5-24-16(25)14-15(23(4)18(24)26)20-17(22(14)3)21-19-11-12-7-9-13(10-8-12)27-6-2/h7-11,14H,5-6H2,1-4H3/p+1/b19-11+
InChIKeyLANKOPSDTHTGCM-YBFXNURJSA-O
MW371.42 g/mol
LogP0.70
Rot. Bonds5

About 8-[(2E)-2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-1-ethyl-3,7-dimethyl-5H-purin-7-ium-2,6-dione

8-[(2E)-2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-1-ethyl-3,7-dimethyl-5H-purin-7-ium-2,6-dione (PubChem CID 167997844) has the molecular formula C18H23N6O3+ and a molecular weight of 371.42 g/mol. Its IUPAC name is 8-[(2E)-2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-1-ethyl-3,7-dimethyl-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name8-[(2E)-2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-1-ethyl-3,7-dimethyl-5H-purin-7-ium-2,6-dione
PubChem CID167997844
Molecular FormulaC18H23N6O3+
Molecular Weight371.42 g/mol
Exact Mass371.18
IUPAC Name8-[(2E)-2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-1-ethyl-3,7-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCCOc1ccc(/C=N/NC2=[N+](C)C3C(=O)N(CC)C(=O)N(C)C3=N2)cc1
InChIInChI=1S/C18H22N6O3/c1-5-24-16(25)14-15(23(4)18(24)26)20-17(22(14)3)21-19-11-12-7-9-13(10-8-12)27-6-2/h7-11,14H,5-6H2,1-4H3/p+1/b19-11+
InChIKeyLANKOPSDTHTGCM-YBFXNURJSA-O
XLogP0.70
TPSA89.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

7-(2-methoxyethyl)-1,3-dimethyl-8-[(2E)-2-[(4-phenylmethoxyphenyl)methylidene]hydrazinyl]-5H-purin-7-ium-2,6-dione
CID 156589644
8-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-(2-phenylethyl)-5H-purin-7-ium-2,6-dione
CID 156589696
6-(4-ethoxyphenyl)-4-methyl-2-(2-methylpropyl)-8,9a-dihydro-7H-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78368245
1,3-dimethyl-7-[(2-methylphenyl)methyl]-8-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]-5H-purin-7-ium-2,6-dione
CID 156590091
8-[(2E)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-1,3-dimethyl-7-[(4-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione
CID 156589643
9-(4-ethoxyphenyl)-1-methyl-3-(2-oxopropyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
CID 167999281
6-(4-ethoxyphenyl)-4-methyl-2-(2-methylprop-2-enyl)-8,9a-dihydro-7H-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78372339
6-(4-ethoxyphenyl)-4-methyl-2-(2-piperidin-1-ylethyl)-8,9a-dihydro-7H-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 74732625
9-(4-ethoxyphenyl)-1,7-dimethyl-3-(2-methylpropyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
CID 167999245
6-(2-ethoxyphenyl)-2-ethyl-4-methyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78415745
9-(2,5-dimethoxyphenyl)-3-ethyl-1-methyl-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
CID 167999061
1-N,4-N-bis[(4-ethoxyphenyl)methylideneamino]benzene-1,4-dicarboxamide
CID 4674929

Frequently Asked Questions

What is the IUPAC name of 8-[(2E)-2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-1-ethyl-3,7-dimethyl-5H-purin-7-ium-2,6-dione?
The IUPAC name of 8-[(2E)-2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-1-ethyl-3,7-dimethyl-5H-purin-7-ium-2,6-dione (CID 167997844) is 8-[(2E)-2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-1-ethyl-3,7-dimethyl-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 8-[(2E)-2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-1-ethyl-3,7-dimethyl-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 8-[(2E)-2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-1-ethyl-3,7-dimethyl-5H-purin-7-ium-2,6-dione is CCOc1ccc(/C=N/NC2=[N+](C)C3C(=O)N(CC)C(=O)N(C)C3=N2)cc1.
What is the InChIKey of 8-[(2E)-2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-1-ethyl-3,7-dimethyl-5H-purin-7-ium-2,6-dione?
The InChIKey is LANKOPSDTHTGCM-YBFXNURJSA-O. The full InChI is InChI=1S/C18H22N6O3/c1-5-24-16(25)14-15(23(4)18(24)26)20-17(22(14)3)21-19-11-12-7-9-13(10-8-12)27-6-2/h7-11,14H,5-6H2,1-4H3/p+1/b19-11+.
What are the key properties of 8-[(2E)-2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-1-ethyl-3,7-dimethyl-5H-purin-7-ium-2,6-dione?
8-[(2E)-2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-1-ethyl-3,7-dimethyl-5H-purin-7-ium-2,6-dione has a molecular weight of 371.42 g/mol, XLogP of 0.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2E)-2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-1-ethyl-3,7-dimethyl-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 167997844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).