(8R)-8-methyl-9-(2-methylphenyl)-7-phenyl-7,8-dihydropurin-7-ium iodide

C19H19IN4 — CID 170140774

IUPAC(8R)-8-methyl-9-(2-methylphenyl)-7-phenyl-7,8-dihydropurin-7-ium iodide
SMILESCc1ccccc1N1c2ncncc2[NH+](c2ccccc2)[C@@H]1C.[I-]
InChIInChI=1S/C19H18N4.HI/c1-14-8-6-7-11-17(14)23-15(2)22(16-9-4-3-5-10-16)18-12-20-13-21-19(18)23;/h3-13,15H,1-2H3;1H/t15-;/m0./s1
InChIKeyQEEFVHFHSZSALC-RSAXXLAASA-N
MW430.29 g/mol
LogP0.13
Rot. Bonds2

About (8R)-8-methyl-9-(2-methylphenyl)-7-phenyl-7,8-dihydropurin-7-ium iodide

(8R)-8-methyl-9-(2-methylphenyl)-7-phenyl-7,8-dihydropurin-7-ium iodide (PubChem CID 170140774) has the molecular formula C19H19IN4 and a molecular weight of 430.29 g/mol. Its IUPAC name is (8R)-8-methyl-9-(2-methylphenyl)-7-phenyl-7,8-dihydropurin-7-ium iodide.

Molecular Properties

Compound Name(8R)-8-methyl-9-(2-methylphenyl)-7-phenyl-7,8-dihydropurin-7-ium iodide
PubChem CID170140774
Molecular FormulaC19H19IN4
Molecular Weight430.29 g/mol
Exact Mass430.07
IUPAC Name(8R)-8-methyl-9-(2-methylphenyl)-7-phenyl-7,8-dihydropurin-7-ium iodide
SMILESCc1ccccc1N1c2ncncc2[NH+](c2ccccc2)[C@@H]1C.[I-]
InChIInChI=1S/C19H18N4.HI/c1-14-8-6-7-11-17(14)23-15(2)22(16-9-4-3-5-10-16)18-12-20-13-21-19(18)23;/h3-13,15H,1-2H3;1H/t15-;/m0./s1
InChIKeyQEEFVHFHSZSALC-RSAXXLAASA-N
XLogP0.13
TPSA33.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.29
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (8R)-8-methyl-9-(2-methylphenyl)-7-phenyl-7,8-dihydropurin-7-ium iodide?
The IUPAC name of (8R)-8-methyl-9-(2-methylphenyl)-7-phenyl-7,8-dihydropurin-7-ium iodide (CID 170140774) is (8R)-8-methyl-9-(2-methylphenyl)-7-phenyl-7,8-dihydropurin-7-ium iodide.
What is the SMILES notation for (8R)-8-methyl-9-(2-methylphenyl)-7-phenyl-7,8-dihydropurin-7-ium iodide?
The canonical SMILES for (8R)-8-methyl-9-(2-methylphenyl)-7-phenyl-7,8-dihydropurin-7-ium iodide is Cc1ccccc1N1c2ncncc2[NH+](c2ccccc2)[C@@H]1C.[I-].
What is the InChIKey of (8R)-8-methyl-9-(2-methylphenyl)-7-phenyl-7,8-dihydropurin-7-ium iodide?
The InChIKey is QEEFVHFHSZSALC-RSAXXLAASA-N. The full InChI is InChI=1S/C19H18N4.HI/c1-14-8-6-7-11-17(14)23-15(2)22(16-9-4-3-5-10-16)18-12-20-13-21-19(18)23;/h3-13,15H,1-2H3;1H/t15-;/m0./s1.
What are the key properties of (8R)-8-methyl-9-(2-methylphenyl)-7-phenyl-7,8-dihydropurin-7-ium iodide?
(8R)-8-methyl-9-(2-methylphenyl)-7-phenyl-7,8-dihydropurin-7-ium iodide has a molecular weight of 430.29 g/mol, XLogP of 0.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-8-methyl-9-(2-methylphenyl)-7-phenyl-7,8-dihydropurin-7-ium iodide is sourced from PubChem (CID 170140774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).