3-[(3-tert-butyl-4-methoxyphenyl)methyl]-1H-imidazol-3-ium;4-methylbenzenesulfonate

C22H28N2O4S — CID 18526335

IUPAC3-[(3-tert-butyl-4-methoxyphenyl)methyl]-1H-imidazol-3-ium;4-methylbenzenesulfonate
SMILESCOc1ccc(C[n+]2cc[nH]c2)cc1C(C)(C)C.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C15H20N2O.C7H8O3S/c1-15(2,3)13-9-12(5-6-14(13)18-4)10-17-8-7-16-11-17;1-6-2-4-7(5-3-6)11(8,9)10/h5-9,11H,10H2,1-4H3;2-5H,1H3,(H,8,9,10)
InChIKeyGEPBGNDFTKFKQK-UHFFFAOYSA-N
MW416.54 g/mol
LogP3.56
Rot. Bonds4

About 3-[(3-tert-butyl-4-methoxyphenyl)methyl]-1H-imidazol-3-ium;4-methylbenzenesulfonate

3-[(3-tert-butyl-4-methoxyphenyl)methyl]-1H-imidazol-3-ium;4-methylbenzenesulfonate (PubChem CID 18526335) has the molecular formula C22H28N2O4S and a molecular weight of 416.54 g/mol. Its IUPAC name is 3-[(3-tert-butyl-4-methoxyphenyl)methyl]-1H-imidazol-3-ium;4-methylbenzenesulfonate.

Molecular Properties

Compound Name3-[(3-tert-butyl-4-methoxyphenyl)methyl]-1H-imidazol-3-ium;4-methylbenzenesulfonate
PubChem CID18526335
Molecular FormulaC22H28N2O4S
Molecular Weight416.54 g/mol
Exact Mass416.18
IUPAC Name3-[(3-tert-butyl-4-methoxyphenyl)methyl]-1H-imidazol-3-ium;4-methylbenzenesulfonate
SMILESCOc1ccc(C[n+]2cc[nH]c2)cc1C(C)(C)C.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C15H20N2O.C7H8O3S/c1-15(2,3)13-9-12(5-6-14(13)18-4)10-17-8-7-16-11-17;1-6-2-4-7(5-3-6)11(8,9)10/h5-9,11H,10H2,1-4H3;2-5H,1H3,(H,8,9,10)
InChIKeyGEPBGNDFTKFKQK-UHFFFAOYSA-N
XLogP3.56
TPSA86.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-tert-butyl-4-methoxyphenyl)methyl]-1H-imidazol-3-ium;4-methylbenzenesulfonate?
The IUPAC name of 3-[(3-tert-butyl-4-methoxyphenyl)methyl]-1H-imidazol-3-ium;4-methylbenzenesulfonate (CID 18526335) is 3-[(3-tert-butyl-4-methoxyphenyl)methyl]-1H-imidazol-3-ium;4-methylbenzenesulfonate.
What is the SMILES notation for 3-[(3-tert-butyl-4-methoxyphenyl)methyl]-1H-imidazol-3-ium;4-methylbenzenesulfonate?
The canonical SMILES for 3-[(3-tert-butyl-4-methoxyphenyl)methyl]-1H-imidazol-3-ium;4-methylbenzenesulfonate is COc1ccc(C[n+]2cc[nH]c2)cc1C(C)(C)C.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 3-[(3-tert-butyl-4-methoxyphenyl)methyl]-1H-imidazol-3-ium;4-methylbenzenesulfonate?
The InChIKey is GEPBGNDFTKFKQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O.C7H8O3S/c1-15(2,3)13-9-12(5-6-14(13)18-4)10-17-8-7-16-11-17;1-6-2-4-7(5-3-6)11(8,9)10/h5-9,11H,10H2,1-4H3;2-5H,1H3,(H,8,9,10).
What are the key properties of 3-[(3-tert-butyl-4-methoxyphenyl)methyl]-1H-imidazol-3-ium;4-methylbenzenesulfonate?
3-[(3-tert-butyl-4-methoxyphenyl)methyl]-1H-imidazol-3-ium;4-methylbenzenesulfonate has a molecular weight of 416.54 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-tert-butyl-4-methoxyphenyl)methyl]-1H-imidazol-3-ium;4-methylbenzenesulfonate is sourced from PubChem (CID 18526335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).