bis(tert-butyl-[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]azanium);sulfate

C24H40N2O10S — CID 164512046

IUPACbis(tert-butyl-[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]azanium);sulfate
SMILESCC(C)(C)[NH2+]CC(O)c1ccc(O)c(O)c1.CC(C)(C)[NH2+]CC(O)c1ccc(O)c(O)c1.O=S(=O)([O-])[O-]
InChIInChI=1S/2C12H19NO3.H2O4S/c2*1-12(2,3)13-7-11(16)8-4-5-9(14)10(15)6-8;1-5(2,3)4/h2*4-6,11,13-16H,7H2,1-3H3;(H2,1,2,3,4)
InChIKeyQJEWQPHCPCRSAP-UHFFFAOYSA-N
MW548.66 g/mol
LogP-0.35
Rot. Bonds6

About bis(tert-butyl-[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]azanium);sulfate

bis(tert-butyl-[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]azanium);sulfate (PubChem CID 164512046) has the molecular formula C24H40N2O10S and a molecular weight of 548.66 g/mol. Its IUPAC name is bis(tert-butyl-[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]azanium);sulfate.

Molecular Properties

Compound Namebis(tert-butyl-[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]azanium);sulfate
PubChem CID164512046
Molecular FormulaC24H40N2O10S
Molecular Weight548.66 g/mol
Exact Mass548.24
IUPAC Namebis(tert-butyl-[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]azanium);sulfate
SMILESCC(C)(C)[NH2+]CC(O)c1ccc(O)c(O)c1.CC(C)(C)[NH2+]CC(O)c1ccc(O)c(O)c1.O=S(=O)([O-])[O-]
InChIInChI=1S/2C12H19NO3.H2O4S/c2*1-12(2,3)13-7-11(16)8-4-5-9(14)10(15)6-8;1-5(2,3)4/h2*4-6,11,13-16H,7H2,1-3H3;(H2,1,2,3,4)
InChIKeyQJEWQPHCPCRSAP-UHFFFAOYSA-N
XLogP-0.35
TPSA234.86 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.66
LogP ≤ 5-0.35
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'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(tert-butyl-[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]azanium);sulfate?
The IUPAC name of bis(tert-butyl-[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]azanium);sulfate (CID 164512046) is bis(tert-butyl-[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]azanium);sulfate.
What is the SMILES notation for bis(tert-butyl-[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]azanium);sulfate?
The canonical SMILES for bis(tert-butyl-[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]azanium);sulfate is CC(C)(C)[NH2+]CC(O)c1ccc(O)c(O)c1.CC(C)(C)[NH2+]CC(O)c1ccc(O)c(O)c1.O=S(=O)([O-])[O-].
What is the InChIKey of bis(tert-butyl-[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]azanium);sulfate?
The InChIKey is QJEWQPHCPCRSAP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H19NO3.H2O4S/c2*1-12(2,3)13-7-11(16)8-4-5-9(14)10(15)6-8;1-5(2,3)4/h2*4-6,11,13-16H,7H2,1-3H3;(H2,1,2,3,4).
What are the key properties of bis(tert-butyl-[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]azanium);sulfate?
bis(tert-butyl-[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]azanium);sulfate has a molecular weight of 548.66 g/mol, XLogP of -0.35, 6 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(tert-butyl-[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]azanium);sulfate is sourced from PubChem (CID 164512046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).