methyl 3-(4-tert-butylphenyl)-5-(4-methylquinoxalin-4-ium-2-yl)benzoate iodide

C27H27IN2O2 — CID 71657187

IUPACmethyl 3-(4-tert-butylphenyl)-5-(4-methylquinoxalin-4-ium-2-yl)benzoate iodide
SMILESCOC(=O)c1cc(-c2ccc(C(C)(C)C)cc2)cc(-c2c[n+](C)c3ccccc3n2)c1.[I-]
InChIInChI=1S/C27H27N2O2.HI/c1-27(2,3)22-12-10-18(11-13-22)19-14-20(16-21(15-19)26(30)31-5)24-17-29(4)25-9-7-6-8-23(25)28-24;/h6-17H,1-5H3;1H/q+1;/p-1
InChIKeyVFXZPSRGBGCMFB-UHFFFAOYSA-M
MW538.43 g/mol
LogP2.48
Rot. Bonds3

About methyl 3-(4-tert-butylphenyl)-5-(4-methylquinoxalin-4-ium-2-yl)benzoate iodide

methyl 3-(4-tert-butylphenyl)-5-(4-methylquinoxalin-4-ium-2-yl)benzoate iodide (PubChem CID 71657187) has the molecular formula C27H27IN2O2 and a molecular weight of 538.43 g/mol. Its IUPAC name is methyl 3-(4-tert-butylphenyl)-5-(4-methylquinoxalin-4-ium-2-yl)benzoate iodide.

Molecular Properties

Compound Namemethyl 3-(4-tert-butylphenyl)-5-(4-methylquinoxalin-4-ium-2-yl)benzoate iodide
PubChem CID71657187
Molecular FormulaC27H27IN2O2
Molecular Weight538.43 g/mol
Exact Mass538.11
IUPAC Namemethyl 3-(4-tert-butylphenyl)-5-(4-methylquinoxalin-4-ium-2-yl)benzoate iodide
SMILESCOC(=O)c1cc(-c2ccc(C(C)(C)C)cc2)cc(-c2c[n+](C)c3ccccc3n2)c1.[I-]
InChIInChI=1S/C27H27N2O2.HI/c1-27(2,3)22-12-10-18(11-13-22)19-14-20(16-21(15-19)26(30)31-5)24-17-29(4)25-9-7-6-8-23(25)28-24;/h6-17H,1-5H3;1H/q+1;/p-1
InChIKeyVFXZPSRGBGCMFB-UHFFFAOYSA-M
XLogP2.48
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.43
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze methyl 3-(4-tert-butylphenyl)-5-(4-methylquinoxalin-4-ium-2-yl)benzoate iodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-tert-butylphenyl)-5-(4-methylquinoxalin-4-ium-2-yl)benzoate iodide?
The IUPAC name of methyl 3-(4-tert-butylphenyl)-5-(4-methylquinoxalin-4-ium-2-yl)benzoate iodide (CID 71657187) is methyl 3-(4-tert-butylphenyl)-5-(4-methylquinoxalin-4-ium-2-yl)benzoate iodide.
What is the SMILES notation for methyl 3-(4-tert-butylphenyl)-5-(4-methylquinoxalin-4-ium-2-yl)benzoate iodide?
The canonical SMILES for methyl 3-(4-tert-butylphenyl)-5-(4-methylquinoxalin-4-ium-2-yl)benzoate iodide is COC(=O)c1cc(-c2ccc(C(C)(C)C)cc2)cc(-c2c[n+](C)c3ccccc3n2)c1.[I-].
What is the InChIKey of methyl 3-(4-tert-butylphenyl)-5-(4-methylquinoxalin-4-ium-2-yl)benzoate iodide?
The InChIKey is VFXZPSRGBGCMFB-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H27N2O2.HI/c1-27(2,3)22-12-10-18(11-13-22)19-14-20(16-21(15-19)26(30)31-5)24-17-29(4)25-9-7-6-8-23(25)28-24;/h6-17H,1-5H3;1H/q+1;/p-1.
What are the key properties of methyl 3-(4-tert-butylphenyl)-5-(4-methylquinoxalin-4-ium-2-yl)benzoate iodide?
methyl 3-(4-tert-butylphenyl)-5-(4-methylquinoxalin-4-ium-2-yl)benzoate iodide has a molecular weight of 538.43 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-tert-butylphenyl)-5-(4-methylquinoxalin-4-ium-2-yl)benzoate iodide is sourced from PubChem (CID 71657187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).