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

C22H22BrN6O3+ — CID 156590038

IUPAC8-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-(2-phenylethyl)-5H-purin-7-ium-2,6-dione
SMILESCN1C(=O)C2C(=NC(N/N=C/c3cc(Br)ccc3O)=[N+]2CCc2ccccc2)N(C)C1=O
InChIInChI=1S/C22H21BrN6O3/c1-27-19-18(20(31)28(2)22(27)32)29(11-10-14-6-4-3-5-7-14)21(25-19)26-24-13-15-12-16(23)8-9-17(15)30/h3-9,12-13,18H,10-11H2,1-2H3,(H,24,30)/p+1
InChIKeyDJXDWZPSDLMQMS-UHFFFAOYSA-O
MW498.36 g/mol
LogP1.99
Rot. Bonds5

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

8-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-(2-phenylethyl)-5H-purin-7-ium-2,6-dione (PubChem CID 156590038) has the molecular formula C22H22BrN6O3+ and a molecular weight of 498.36 g/mol. Its IUPAC name is 8-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-(2-phenylethyl)-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name8-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-(2-phenylethyl)-5H-purin-7-ium-2,6-dione
PubChem CID156590038
Molecular FormulaC22H22BrN6O3+
Molecular Weight498.36 g/mol
Exact Mass497.09
IUPAC Name8-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-(2-phenylethyl)-5H-purin-7-ium-2,6-dione
SMILESCN1C(=O)C2C(=NC(N/N=C/c3cc(Br)ccc3O)=[N+]2CCc2ccccc2)N(C)C1=O
InChIInChI=1S/C22H21BrN6O3/c1-27-19-18(20(31)28(2)22(27)32)29(11-10-14-6-4-3-5-7-14)21(25-19)26-24-13-15-12-16(23)8-9-17(15)30/h3-9,12-13,18H,10-11H2,1-2H3,(H,24,30)/p+1
InChIKeyDJXDWZPSDLMQMS-UHFFFAOYSA-O
XLogP1.99
TPSA100.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.36
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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

8-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-7-ethyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 156592841
8-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-(2-phenylethyl)-5H-purin-7-ium-2,6-dione
CID 137265900
8-(ethylamino)-1,3-dimethyl-7-(2-phenylethyl)-5H-purin-7-ium-2,6-dione
CID 78204650
8-[(dibenzylamino)methyl]-7-(3-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 74740420
2-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-3-phenylquinazolin-4-one
CID 135822277
2-[(E)-[[4-anilino-6-(diethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-bromophenol
CID 135615119
8-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-7-hexyl-3-methyl-4,5-dihydropurine-2,6-dione
CID 178186789
dibenzyl-[2-[2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]azanium
CID 3680754
4-bromo-2-[(Z)-[[4-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]phthalazin-1-yl]hydrazinylidene]methyl]phenol
CID 136816742
4-bromo-2-[(E)-[[4-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]phthalazin-1-yl]hydrazinylidene]methyl]phenol
CID 135509570
7-ethyl-8-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 167999744
methyl (4Z)-4-[(5-bromo-2-hydroxyphenyl)methylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate
CID 21373249

Frequently Asked Questions

What is the IUPAC name of 8-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-(2-phenylethyl)-5H-purin-7-ium-2,6-dione?
The IUPAC name of 8-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-(2-phenylethyl)-5H-purin-7-ium-2,6-dione (CID 156590038) is 8-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-(2-phenylethyl)-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 8-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-(2-phenylethyl)-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 8-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-(2-phenylethyl)-5H-purin-7-ium-2,6-dione is CN1C(=O)C2C(=NC(N/N=C/c3cc(Br)ccc3O)=[N+]2CCc2ccccc2)N(C)C1=O.
What is the InChIKey of 8-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-(2-phenylethyl)-5H-purin-7-ium-2,6-dione?
The InChIKey is DJXDWZPSDLMQMS-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H21BrN6O3/c1-27-19-18(20(31)28(2)22(27)32)29(11-10-14-6-4-3-5-7-14)21(25-19)26-24-13-15-12-16(23)8-9-17(15)30/h3-9,12-13,18H,10-11H2,1-2H3,(H,24,30)/p+1.
What are the key properties of 8-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-(2-phenylethyl)-5H-purin-7-ium-2,6-dione?
8-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-(2-phenylethyl)-5H-purin-7-ium-2,6-dione has a molecular weight of 498.36 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-(2-phenylethyl)-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 156590038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).