bis(4-[2-(tert-butylamino)-1-hydroxyethyl]-2-methylphenol);sulfuric acid

C26H44N2O8S — CID 127256212

IUPACbis(4-[2-(tert-butylamino)-1-hydroxyethyl]-2-methylphenol);sulfuric acid
SMILESCc1cc(C(O)CNC(C)(C)C)ccc1O.Cc1cc(C(O)CNC(C)(C)C)ccc1O.O=S(=O)(O)O
InChIInChI=1S/2C13H21NO2.H2O4S/c2*1-9-7-10(5-6-11(9)15)12(16)8-14-13(2,3)4;1-5(2,3)4/h2*5-7,12,14-16H,8H2,1-4H3;(H2,1,2,3,4)
InChIKeyJJAOBLMGZKBLSL-UHFFFAOYSA-N
MW544.71 g/mol
LogP3.59
Rot. Bonds6

About bis(4-[2-(tert-butylamino)-1-hydroxyethyl]-2-methylphenol);sulfuric acid

bis(4-[2-(tert-butylamino)-1-hydroxyethyl]-2-methylphenol);sulfuric acid (PubChem CID 127256212) has the molecular formula C26H44N2O8S and a molecular weight of 544.71 g/mol. Its IUPAC name is bis(4-[2-(tert-butylamino)-1-hydroxyethyl]-2-methylphenol);sulfuric acid.

Molecular Properties

Compound Namebis(4-[2-(tert-butylamino)-1-hydroxyethyl]-2-methylphenol);sulfuric acid
PubChem CID127256212
Molecular FormulaC26H44N2O8S
Molecular Weight544.71 g/mol
Exact Mass544.28
IUPAC Namebis(4-[2-(tert-butylamino)-1-hydroxyethyl]-2-methylphenol);sulfuric acid
SMILESCc1cc(C(O)CNC(C)(C)C)ccc1O.Cc1cc(C(O)CNC(C)(C)C)ccc1O.O=S(=O)(O)O
InChIInChI=1S/2C13H21NO2.H2O4S/c2*1-9-7-10(5-6-11(9)15)12(16)8-14-13(2,3)4;1-5(2,3)4/h2*5-7,12,14-16H,8H2,1-4H3;(H2,1,2,3,4)
InChIKeyJJAOBLMGZKBLSL-UHFFFAOYSA-N
XLogP3.59
TPSA179.58 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.71
LogP ≤ 53.59
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol;methanesulfonic acid
CID 75950939
4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol;methanesulfonic acid
CID 52911505
4-[(1S)-2-(tert-butylamino)-1-hydroxyethyl]benzene-1,2-diol
CID 24994231
5-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxybenzaldehyde
CID 57367253
CID 153349668
CID 153349668
4-[2-(tert-butylamino)-1-hydroxyethyl]-2-methoxyphenol
CID 58461759
potassium;bis(5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol);hydrogen sulfate;sulfuric acid
CID 67856539
4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol;ethanol
CID 174929036
4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;sulfuric acid
CID 67900576
4-[2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-1-hydroxyethyl]benzene-1,2-diol
CID 71314580
[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenyl] hydrogen sulfate
CID 46780103
(1S)-2-(tert-butylamino)-1-(4-tert-butylphenyl)ethanol
CID 39352535

Frequently Asked Questions

What is the IUPAC name of bis(4-[2-(tert-butylamino)-1-hydroxyethyl]-2-methylphenol);sulfuric acid?
The IUPAC name of bis(4-[2-(tert-butylamino)-1-hydroxyethyl]-2-methylphenol);sulfuric acid (CID 127256212) is bis(4-[2-(tert-butylamino)-1-hydroxyethyl]-2-methylphenol);sulfuric acid.
What is the SMILES notation for bis(4-[2-(tert-butylamino)-1-hydroxyethyl]-2-methylphenol);sulfuric acid?
The canonical SMILES for bis(4-[2-(tert-butylamino)-1-hydroxyethyl]-2-methylphenol);sulfuric acid is Cc1cc(C(O)CNC(C)(C)C)ccc1O.Cc1cc(C(O)CNC(C)(C)C)ccc1O.O=S(=O)(O)O.
What is the InChIKey of bis(4-[2-(tert-butylamino)-1-hydroxyethyl]-2-methylphenol);sulfuric acid?
The InChIKey is JJAOBLMGZKBLSL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H21NO2.H2O4S/c2*1-9-7-10(5-6-11(9)15)12(16)8-14-13(2,3)4;1-5(2,3)4/h2*5-7,12,14-16H,8H2,1-4H3;(H2,1,2,3,4).
What are the key properties of bis(4-[2-(tert-butylamino)-1-hydroxyethyl]-2-methylphenol);sulfuric acid?
bis(4-[2-(tert-butylamino)-1-hydroxyethyl]-2-methylphenol);sulfuric acid has a molecular weight of 544.71 g/mol, XLogP of 3.59, 6 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-[2-(tert-butylamino)-1-hydroxyethyl]-2-methylphenol);sulfuric acid is sourced from PubChem (CID 127256212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).