potassium;bis(5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol);hydrogen sulfate;sulfuric acid

C24H41KN2O14S2 — CID 67856539

IUPACpotassium;bis(5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol);hydrogen sulfate;sulfuric acid
SMILESCC(C)(C)NCC(O)c1cc(O)cc(O)c1.CC(C)(C)NCC(O)c1cc(O)cc(O)c1.O=S(=O)(O)O.O=S(=O)([O-])O.[K+]
InChIInChI=1S/2C12H19NO3.K.2H2O4S/c2*1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8;;2*1-5(2,3)4/h2*4-6,11,13-16H,7H2,1-3H3;;2*(H2,1,2,3,4)/q;;+1;;/p-1
InChIKeyKOWBENJECFIHSW-UHFFFAOYSA-M
MW684.82 g/mol
LogP-1.61
Rot. Bonds6

About potassium;bis(5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol);hydrogen sulfate;sulfuric acid

potassium;bis(5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol);hydrogen sulfate;sulfuric acid (PubChem CID 67856539) has the molecular formula C24H41KN2O14S2 and a molecular weight of 684.82 g/mol. Its IUPAC name is potassium;bis(5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol);hydrogen sulfate;sulfuric acid.

Molecular Properties

Compound Namepotassium;bis(5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol);hydrogen sulfate;sulfuric acid
PubChem CID67856539
Molecular FormulaC24H41KN2O14S2
Molecular Weight684.82 g/mol
Exact Mass684.16
IUPAC Namepotassium;bis(5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol);hydrogen sulfate;sulfuric acid
SMILESCC(C)(C)NCC(O)c1cc(O)cc(O)c1.CC(C)(C)NCC(O)c1cc(O)cc(O)c1.O=S(=O)(O)O.O=S(=O)([O-])O.[K+]
InChIInChI=1S/2C12H19NO3.K.2H2O4S/c2*1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8;;2*1-5(2,3)4/h2*4-6,11,13-16H,7H2,1-3H3;;2*(H2,1,2,3,4)/q;;+1;;/p-1
InChIKeyKOWBENJECFIHSW-UHFFFAOYSA-M
XLogP-1.61
TPSA297.47 Ų
H-Bond Donors11
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500684.82
LogP ≤ 5-1.61
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of potassium;bis(5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol);hydrogen sulfate;sulfuric acid?
The IUPAC name of potassium;bis(5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol);hydrogen sulfate;sulfuric acid (CID 67856539) is potassium;bis(5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol);hydrogen sulfate;sulfuric acid.
What is the SMILES notation for potassium;bis(5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol);hydrogen sulfate;sulfuric acid?
The canonical SMILES for potassium;bis(5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol);hydrogen sulfate;sulfuric acid is CC(C)(C)NCC(O)c1cc(O)cc(O)c1.CC(C)(C)NCC(O)c1cc(O)cc(O)c1.O=S(=O)(O)O.O=S(=O)([O-])O.[K+].
What is the InChIKey of potassium;bis(5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol);hydrogen sulfate;sulfuric acid?
The InChIKey is KOWBENJECFIHSW-UHFFFAOYSA-M. The full InChI is InChI=1S/2C12H19NO3.K.2H2O4S/c2*1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8;;2*1-5(2,3)4/h2*4-6,11,13-16H,7H2,1-3H3;;2*(H2,1,2,3,4)/q;;+1;;/p-1.
What are the key properties of potassium;bis(5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol);hydrogen sulfate;sulfuric acid?
potassium;bis(5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol);hydrogen sulfate;sulfuric acid has a molecular weight of 684.82 g/mol, XLogP of -1.61, 6 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;bis(5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol);hydrogen sulfate;sulfuric acid is sourced from PubChem (CID 67856539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).