bis(4-amino-2,6-di(propan-2-yl)phenol);sulfuric acid

C24H40N2O6S — CID 45074858

IUPACbis(4-amino-2,6-di(propan-2-yl)phenol);sulfuric acid
SMILESCC(C)c1cc(N)cc(C(C)C)c1O.CC(C)c1cc(N)cc(C(C)C)c1O.O=S(=O)(O)O
InChIInChI=1S/2C12H19NO.H2O4S/c2*1-7(2)10-5-9(13)6-11(8(3)4)12(10)14;1-5(2,3)4/h2*5-8,14H,13H2,1-4H3;(H2,1,2,3,4)
InChIKeyGLNSZXVPFNAMIE-UHFFFAOYSA-N
MW484.66 g/mol
LogP5.79
Rot. Bonds4

About bis(4-amino-2,6-di(propan-2-yl)phenol);sulfuric acid

bis(4-amino-2,6-di(propan-2-yl)phenol);sulfuric acid (PubChem CID 45074858) has the molecular formula C24H40N2O6S and a molecular weight of 484.66 g/mol. Its IUPAC name is bis(4-amino-2,6-di(propan-2-yl)phenol);sulfuric acid.

Molecular Properties

Compound Namebis(4-amino-2,6-di(propan-2-yl)phenol);sulfuric acid
PubChem CID45074858
Molecular FormulaC24H40N2O6S
Molecular Weight484.66 g/mol
Exact Mass484.26
IUPAC Namebis(4-amino-2,6-di(propan-2-yl)phenol);sulfuric acid
SMILESCC(C)c1cc(N)cc(C(C)C)c1O.CC(C)c1cc(N)cc(C(C)C)c1O.O=S(=O)(O)O
InChIInChI=1S/2C12H19NO.H2O4S/c2*1-7(2)10-5-9(13)6-11(8(3)4)12(10)14;1-5(2,3)4/h2*5-8,14H,13H2,1-4H3;(H2,1,2,3,4)
InChIKeyGLNSZXVPFNAMIE-UHFFFAOYSA-N
XLogP5.79
TPSA167.10 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500484.66
LogP ≤ 55.79
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]prop-2-enamide
CID 70427358
azane;2,4,6-tri(propan-2-yl)phenol
CID 174814858
4-(3,5-dimethylphenyl)-2,6-di(propan-2-yl)phenol
CID 102112540
4-[[4-amino-2,6-di(propan-2-yl)phenyl]methyl]-3,5-di(propan-2-yl)aniline
CID 3086039
4-ethyl-2,6-di(propan-2-yl)phenol
CID 3058292
4-hydroxy-2,6-di(propan-2-yl)benzenesulfonic acid
CID 88917427
4,5-di(propan-2-yl)benzene-1,2-diamine
CID 122607621
3-amino-4-propan-2-ylbenzenesulfonic acid
CID 139685874
[4-amino-2,6-di(propan-2-yl)phenyl] dihydrogen phosphate
CID 139198056
4-methoxy-2,6-di(propan-2-yl)phenol
CID 19994197
[4-hydroxy-3,5-di(propan-2-yl)anilino]urea
CID 4197582
(E)-2-[(E)-1-cyano-2-[4-hydroxy-3,5-di(propan-2-yl)phenyl]ethenyl]sulfonyl-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]prop-2-enenitrile
CID 10186353

Frequently Asked Questions

What is the IUPAC name of bis(4-amino-2,6-di(propan-2-yl)phenol);sulfuric acid?
The IUPAC name of bis(4-amino-2,6-di(propan-2-yl)phenol);sulfuric acid (CID 45074858) is bis(4-amino-2,6-di(propan-2-yl)phenol);sulfuric acid.
What is the SMILES notation for bis(4-amino-2,6-di(propan-2-yl)phenol);sulfuric acid?
The canonical SMILES for bis(4-amino-2,6-di(propan-2-yl)phenol);sulfuric acid is CC(C)c1cc(N)cc(C(C)C)c1O.CC(C)c1cc(N)cc(C(C)C)c1O.O=S(=O)(O)O.
What is the InChIKey of bis(4-amino-2,6-di(propan-2-yl)phenol);sulfuric acid?
The InChIKey is GLNSZXVPFNAMIE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H19NO.H2O4S/c2*1-7(2)10-5-9(13)6-11(8(3)4)12(10)14;1-5(2,3)4/h2*5-8,14H,13H2,1-4H3;(H2,1,2,3,4).
What are the key properties of bis(4-amino-2,6-di(propan-2-yl)phenol);sulfuric acid?
bis(4-amino-2,6-di(propan-2-yl)phenol);sulfuric acid has a molecular weight of 484.66 g/mol, XLogP of 5.79, 4 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-amino-2,6-di(propan-2-yl)phenol);sulfuric acid is sourced from PubChem (CID 45074858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).