bis([2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]-propan-2-ylazanium);sulfate

C22H36N2O10S — CID 24835641

IUPACbis([2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]-propan-2-ylazanium);sulfate
SMILESCC(C)[NH2+]CC(O)c1cc(O)cc(O)c1.CC(C)[NH2+]CC(O)c1cc(O)cc(O)c1.O=S(=O)([O-])[O-]
InChIInChI=1S/2C11H17NO3.H2O4S/c2*1-7(2)12-6-11(15)8-3-9(13)5-10(14)4-8;1-5(2,3)4/h2*3-5,7,11-15H,6H2,1-2H3;(H2,1,2,3,4)
InChIKeyMKFFGUZYVNDHIH-UHFFFAOYSA-N
MW520.60 g/mol
LogP-1.13
Rot. Bonds8

About bis([2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]-propan-2-ylazanium);sulfate

bis([2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]-propan-2-ylazanium);sulfate (PubChem CID 24835641) has the molecular formula C22H36N2O10S and a molecular weight of 520.60 g/mol. Its IUPAC name is bis([2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]-propan-2-ylazanium);sulfate.

Molecular Properties

Compound Namebis([2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]-propan-2-ylazanium);sulfate
PubChem CID24835641
Molecular FormulaC22H36N2O10S
Molecular Weight520.60 g/mol
Exact Mass520.21
IUPAC Namebis([2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]-propan-2-ylazanium);sulfate
SMILESCC(C)[NH2+]CC(O)c1cc(O)cc(O)c1.CC(C)[NH2+]CC(O)c1cc(O)cc(O)c1.O=S(=O)([O-])[O-]
InChIInChI=1S/2C11H17NO3.H2O4S/c2*1-7(2)12-6-11(15)8-3-9(13)5-10(14)4-8;1-5(2,3)4/h2*3-5,7,11-15H,6H2,1-2H3;(H2,1,2,3,4)
InChIKeyMKFFGUZYVNDHIH-UHFFFAOYSA-N
XLogP-1.13
TPSA234.86 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.60
LogP ≤ 5-1.13
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

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 bis([2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]-propan-2-ylazanium);sulfate?
The IUPAC name of bis([2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]-propan-2-ylazanium);sulfate (CID 24835641) is bis([2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]-propan-2-ylazanium);sulfate.
What is the SMILES notation for bis([2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]-propan-2-ylazanium);sulfate?
The canonical SMILES for bis([2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]-propan-2-ylazanium);sulfate is CC(C)[NH2+]CC(O)c1cc(O)cc(O)c1.CC(C)[NH2+]CC(O)c1cc(O)cc(O)c1.O=S(=O)([O-])[O-].
What is the InChIKey of bis([2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]-propan-2-ylazanium);sulfate?
The InChIKey is MKFFGUZYVNDHIH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H17NO3.H2O4S/c2*1-7(2)12-6-11(15)8-3-9(13)5-10(14)4-8;1-5(2,3)4/h2*3-5,7,11-15H,6H2,1-2H3;(H2,1,2,3,4).
What are the key properties of bis([2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]-propan-2-ylazanium);sulfate?
bis([2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]-propan-2-ylazanium);sulfate has a molecular weight of 520.60 g/mol, XLogP of -1.13, 8 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis([2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]-propan-2-ylazanium);sulfate is sourced from PubChem (CID 24835641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).