(3,5-ditert-butyl-4-hydroxyphenyl)-[(4-methylphenyl)methyl]azanium

C22H32NO+ — CID 59712654

IUPAC(3,5-ditert-butyl-4-hydroxyphenyl)-[(4-methylphenyl)methyl]azanium
SMILESCc1ccc(C[NH2+]c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1
InChIInChI=1S/C22H31NO/c1-15-8-10-16(11-9-15)14-23-17-12-18(21(2,3)4)20(24)19(13-17)22(5,6)7/h8-13,23-24H,14H2,1-7H3/p+1
InChIKeyQPMCOTKKBDVHRB-UHFFFAOYSA-O
MW326.50 g/mol
LogP4.69
Rot. Bonds3

About (3,5-ditert-butyl-4-hydroxyphenyl)-[(4-methylphenyl)methyl]azanium

(3,5-ditert-butyl-4-hydroxyphenyl)-[(4-methylphenyl)methyl]azanium (PubChem CID 59712654) has the molecular formula C22H32NO+ and a molecular weight of 326.50 g/mol. Its IUPAC name is (3,5-ditert-butyl-4-hydroxyphenyl)-[(4-methylphenyl)methyl]azanium.

Molecular Properties

Compound Name(3,5-ditert-butyl-4-hydroxyphenyl)-[(4-methylphenyl)methyl]azanium
PubChem CID59712654
Molecular FormulaC22H32NO+
Molecular Weight326.50 g/mol
Exact Mass326.25
IUPAC Name(3,5-ditert-butyl-4-hydroxyphenyl)-[(4-methylphenyl)methyl]azanium
SMILESCc1ccc(C[NH2+]c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1
InChIInChI=1S/C22H31NO/c1-15-8-10-16(11-9-15)14-23-17-12-18(21(2,3)4)20(24)19(13-17)22(5,6)7/h8-13,23-24H,14H2,1-7H3/p+1
InChIKeyQPMCOTKKBDVHRB-UHFFFAOYSA-O
XLogP4.69
TPSA36.84 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.50
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,6-ditert-butyl-4-methylphenol;titanium(2+);dichloride
CID 87485865
2,6-ditert-butyl-4-[(4-methylphenyl)sulfanylmethyl]phenol
CID 164682070
2,6-ditert-butyl-4-methylphenol;methanol
CID 161478470
tris(2,6-ditert-butyl-4-methylphenol);samarium
CID 11193670
Phenol, 2,6-bis(1,1-dimethylethyl)-4-methyl-, sodium salt
CID 87970249
2,6-ditert-butyl-4-methylphenol;ethane-1,2-diol
CID 175362699
2,6-ditert-butyl-4-methylphenol;zirconium;hydrochloride
CID 87931050
2-tert-butylphenol;2,6-ditert-butyl-4-methylphenol
CID 19042670
1,4-ditert-butyl-2,5-bis[(4-methylphenyl)methyl]benzene
CID 174009855
4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]benzene-1,2-diol
CID 5239155
2,6-ditert-butyl-4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]phenol
CID 136694940
2-tert-butyl-6-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-methylphenol
CID 3480834

Frequently Asked Questions

What is the IUPAC name of (3,5-ditert-butyl-4-hydroxyphenyl)-[(4-methylphenyl)methyl]azanium?
The IUPAC name of (3,5-ditert-butyl-4-hydroxyphenyl)-[(4-methylphenyl)methyl]azanium (CID 59712654) is (3,5-ditert-butyl-4-hydroxyphenyl)-[(4-methylphenyl)methyl]azanium.
What is the SMILES notation for (3,5-ditert-butyl-4-hydroxyphenyl)-[(4-methylphenyl)methyl]azanium?
The canonical SMILES for (3,5-ditert-butyl-4-hydroxyphenyl)-[(4-methylphenyl)methyl]azanium is Cc1ccc(C[NH2+]c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1.
What is the InChIKey of (3,5-ditert-butyl-4-hydroxyphenyl)-[(4-methylphenyl)methyl]azanium?
The InChIKey is QPMCOTKKBDVHRB-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H31NO/c1-15-8-10-16(11-9-15)14-23-17-12-18(21(2,3)4)20(24)19(13-17)22(5,6)7/h8-13,23-24H,14H2,1-7H3/p+1.
What are the key properties of (3,5-ditert-butyl-4-hydroxyphenyl)-[(4-methylphenyl)methyl]azanium?
(3,5-ditert-butyl-4-hydroxyphenyl)-[(4-methylphenyl)methyl]azanium has a molecular weight of 326.50 g/mol, XLogP of 4.69, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-ditert-butyl-4-hydroxyphenyl)-[(4-methylphenyl)methyl]azanium is sourced from PubChem (CID 59712654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).