[1,1-dihydroxy-3-(4-hydroxyphenyl)-2-methylpropan-2-yl]-trimethylazanium

C13H22NO3+ — CID 58732123

IUPAC[1,1-dihydroxy-3-(4-hydroxyphenyl)-2-methylpropan-2-yl]-trimethylazanium
SMILESCC(Cc1ccc(O)cc1)(C(O)O)[N+](C)(C)C
InChIInChI=1S/C13H21NO3/c1-13(12(16)17,14(2,3)4)9-10-5-7-11(15)8-6-10/h5-8,12,16-17H,9H2,1-4H3/p+1
InChIKeyJCWDUUUKSIQXFX-UHFFFAOYSA-O
MW240.32 g/mol
LogP0.71
Rot. Bonds4

About [1,1-dihydroxy-3-(4-hydroxyphenyl)-2-methylpropan-2-yl]-trimethylazanium

[1,1-dihydroxy-3-(4-hydroxyphenyl)-2-methylpropan-2-yl]-trimethylazanium (PubChem CID 58732123) has the molecular formula C13H22NO3+ and a molecular weight of 240.32 g/mol. Its IUPAC name is [1,1-dihydroxy-3-(4-hydroxyphenyl)-2-methylpropan-2-yl]-trimethylazanium.

Molecular Properties

Compound Name[1,1-dihydroxy-3-(4-hydroxyphenyl)-2-methylpropan-2-yl]-trimethylazanium
PubChem CID58732123
Molecular FormulaC13H22NO3+
Molecular Weight240.32 g/mol
Exact Mass240.16
IUPAC Name[1,1-dihydroxy-3-(4-hydroxyphenyl)-2-methylpropan-2-yl]-trimethylazanium
SMILESCC(Cc1ccc(O)cc1)(C(O)O)[N+](C)(C)C
InChIInChI=1S/C13H21NO3/c1-13(12(16)17,14(2,3)4)9-10-5-7-11(15)8-6-10/h5-8,12,16-17H,9H2,1-4H3/p+1
InChIKeyJCWDUUUKSIQXFX-UHFFFAOYSA-O
XLogP0.71
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-(4-hydroxyphenyl)propane-2,2-diol
CID 71429856
4-[2-(4-hydroxyphenyl)-2,2-diiodoethyl]phenol
CID 70440084
1-[4-(2,2-dihydroxypropyl)phenyl]propane-2,2-diol
CID 19697324
4-[3-[[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]-dimethylsilyl]propyl]phenol
CID 54288715
4-(4-hydroxyphenyl)butan-2-yl-trimethylazanium iodide
CID 3026692
4-[2-(4-ethylphenyl)-2-methylpropyl]phenol
CID 67225480
2,4-dihydroxy-2-[(4-hydroxyphenyl)methyl]pentanedioic acid
CID 150346240
4-[2-[4-(aminomethyl)phenyl]-2-methylpropyl]phenol
CID 174702747
(2R)-2-azaniumyl-3-(4-hydroxyphenyl)-2-methylpropanoate
CID 6950134
4-[(4-tert-butylphenyl)methyl]phenol;2-methylpropane
CID 143086936
5-[1-hydroxy-2-[[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]amino]ethyl]benzene-1,3-diol;hydrobromide
CID 3084673
3-[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]phenol
CID 145284163

Frequently Asked Questions

What is the IUPAC name of [1,1-dihydroxy-3-(4-hydroxyphenyl)-2-methylpropan-2-yl]-trimethylazanium?
The IUPAC name of [1,1-dihydroxy-3-(4-hydroxyphenyl)-2-methylpropan-2-yl]-trimethylazanium (CID 58732123) is [1,1-dihydroxy-3-(4-hydroxyphenyl)-2-methylpropan-2-yl]-trimethylazanium.
What is the SMILES notation for [1,1-dihydroxy-3-(4-hydroxyphenyl)-2-methylpropan-2-yl]-trimethylazanium?
The canonical SMILES for [1,1-dihydroxy-3-(4-hydroxyphenyl)-2-methylpropan-2-yl]-trimethylazanium is CC(Cc1ccc(O)cc1)(C(O)O)[N+](C)(C)C.
What is the InChIKey of [1,1-dihydroxy-3-(4-hydroxyphenyl)-2-methylpropan-2-yl]-trimethylazanium?
The InChIKey is JCWDUUUKSIQXFX-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H21NO3/c1-13(12(16)17,14(2,3)4)9-10-5-7-11(15)8-6-10/h5-8,12,16-17H,9H2,1-4H3/p+1.
What are the key properties of [1,1-dihydroxy-3-(4-hydroxyphenyl)-2-methylpropan-2-yl]-trimethylazanium?
[1,1-dihydroxy-3-(4-hydroxyphenyl)-2-methylpropan-2-yl]-trimethylazanium has a molecular weight of 240.32 g/mol, XLogP of 0.71, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1-dihydroxy-3-(4-hydroxyphenyl)-2-methylpropan-2-yl]-trimethylazanium is sourced from PubChem (CID 58732123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).