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

C23H25N6O3+ — CID 156589696

IUPAC8-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-(2-phenylethyl)-5H-purin-7-ium-2,6-dione
SMILESCOc1ccc(/C=N/NC2=[N+](CCc3ccccc3)C3C(=O)N(C)C(=O)N(C)C3=N2)cc1
InChIInChI=1S/C23H24N6O3/c1-27-20-19(21(30)28(2)23(27)31)29(14-13-16-7-5-4-6-8-16)22(25-20)26-24-15-17-9-11-18(32-3)12-10-17/h4-12,15,19H,13-14H2,1-3H3/p+1/b24-15+
InChIKeyHTNOQPVIECLMMP-BUVRLJJBSA-O
MW433.49 g/mol
LogP1.53
Rot. Bonds6

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

8-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-(2-phenylethyl)-5H-purin-7-ium-2,6-dione (PubChem CID 156589696) has the molecular formula C23H25N6O3+ and a molecular weight of 433.49 g/mol. Its IUPAC name is 8-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-(2-phenylethyl)-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name8-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-(2-phenylethyl)-5H-purin-7-ium-2,6-dione
PubChem CID156589696
Molecular FormulaC23H25N6O3+
Molecular Weight433.49 g/mol
Exact Mass433.20
IUPAC Name8-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-(2-phenylethyl)-5H-purin-7-ium-2,6-dione
SMILESCOc1ccc(/C=N/NC2=[N+](CCc3ccccc3)C3C(=O)N(C)C(=O)N(C)C3=N2)cc1
InChIInChI=1S/C23H24N6O3/c1-27-20-19(21(30)28(2)23(27)31)29(14-13-16-7-5-4-6-8-16)22(25-20)26-24-15-17-9-11-18(32-3)12-10-17/h4-12,15,19H,13-14H2,1-3H3/p+1/b24-15+
InChIKeyHTNOQPVIECLMMP-BUVRLJJBSA-O
XLogP1.53
TPSA89.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 51.53
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-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-(2-phenylethyl)-5H-purin-7-ium-2,6-dione
CID 137265900
8-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-(2-phenylethyl)-5H-purin-7-ium-2,6-dione
CID 156590038
8-(ethylamino)-1,3-dimethyl-7-(2-phenylethyl)-5H-purin-7-ium-2,6-dione
CID 78204650
1,3-dimethyl-7-[(2-methylphenyl)methyl]-8-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]-5H-purin-7-ium-2,6-dione
CID 156590091
7-ethyl-8-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 167999744
8-[(2E)-2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-1-ethyl-3,7-dimethyl-5H-purin-7-ium-2,6-dione
CID 167997844
8-[(4-methoxyphenyl)methylamino]-1,3-dimethyl-7-[(2-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione
CID 78439850
1,3-dimethyl-7-(2-phenylethyl)-8-[(2E)-2-[(4-phenylmethoxyphenyl)methylidene]hydrazinyl]-4,5-dihydropurine-2,6-dione
CID 45043449
7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(2-phenylethylamino)-5H-purin-7-ium-2,6-dione
CID 78333785
8-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-7-ethyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 156592841
7-benzyl-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 74738460

Frequently Asked Questions

What is the IUPAC name of 8-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-(2-phenylethyl)-5H-purin-7-ium-2,6-dione?
The IUPAC name of 8-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-(2-phenylethyl)-5H-purin-7-ium-2,6-dione (CID 156589696) is 8-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-(2-phenylethyl)-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 8-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-(2-phenylethyl)-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 8-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-(2-phenylethyl)-5H-purin-7-ium-2,6-dione is COc1ccc(/C=N/NC2=[N+](CCc3ccccc3)C3C(=O)N(C)C(=O)N(C)C3=N2)cc1.
What is the InChIKey of 8-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-(2-phenylethyl)-5H-purin-7-ium-2,6-dione?
The InChIKey is HTNOQPVIECLMMP-BUVRLJJBSA-O. The full InChI is InChI=1S/C23H24N6O3/c1-27-20-19(21(30)28(2)23(27)31)29(14-13-16-7-5-4-6-8-16)22(25-20)26-24-15-17-9-11-18(32-3)12-10-17/h4-12,15,19H,13-14H2,1-3H3/p+1/b24-15+.
What are the key properties of 8-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-(2-phenylethyl)-5H-purin-7-ium-2,6-dione?
8-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-(2-phenylethyl)-5H-purin-7-ium-2,6-dione has a molecular weight of 433.49 g/mol, XLogP of 1.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-(2-phenylethyl)-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 156589696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).