bis((1,3-dihydroxy-1-phenylpropan-2-yl)azanium);sulfate

C18H28N2O8S — CID 56844048

IUPACbis((1,3-dihydroxy-1-phenylpropan-2-yl)azanium);sulfate
SMILESO=S(=O)([O-])[O-].[NH3+]C(CO)C(O)c1ccccc1.[NH3+]C(CO)C(O)c1ccccc1
InChIInChI=1S/2C9H13NO2.H2O4S/c2*10-8(6-11)9(12)7-4-2-1-3-5-7;1-5(2,3)4/h2*1-5,8-9,11-12H,6,10H2;(H2,1,2,3,4)
InChIKeyAZRSQZZERQKEJQ-UHFFFAOYSA-N
MW432.50 g/mol
LogP-2.69
Rot. Bonds6

About bis((1,3-dihydroxy-1-phenylpropan-2-yl)azanium);sulfate

bis((1,3-dihydroxy-1-phenylpropan-2-yl)azanium);sulfate (PubChem CID 56844048) has the molecular formula C18H28N2O8S and a molecular weight of 432.50 g/mol. Its IUPAC name is bis((1,3-dihydroxy-1-phenylpropan-2-yl)azanium);sulfate.

Molecular Properties

Compound Namebis((1,3-dihydroxy-1-phenylpropan-2-yl)azanium);sulfate
PubChem CID56844048
Molecular FormulaC18H28N2O8S
Molecular Weight432.50 g/mol
Exact Mass432.16
IUPAC Namebis((1,3-dihydroxy-1-phenylpropan-2-yl)azanium);sulfate
SMILESO=S(=O)([O-])[O-].[NH3+]C(CO)C(O)c1ccccc1.[NH3+]C(CO)C(O)c1ccccc1
InChIInChI=1S/2C9H13NO2.H2O4S/c2*10-8(6-11)9(12)7-4-2-1-3-5-7;1-5(2,3)4/h2*1-5,8-9,11-12H,6,10H2;(H2,1,2,3,4)
InChIKeyAZRSQZZERQKEJQ-UHFFFAOYSA-N
XLogP-2.69
TPSA216.46 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.50
LogP ≤ 5-2.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2R)-1-(4-aminophenyl)-1,3-dihydroxypropan-2-yl]azanium
CID 137333878
2-methylsulfonyl-1-phenylpropane-1,3-diol
CID 102550536
bis(2-amino-1-phenylpropane-1,3-diol);sulfuric acid
CID 138397343
1,2-diphenylethane-1,2-diol;methanesulfonic acid
CID 57363902
1,2-diphenylethane-1,2-diol
CID 159073808
[(1R)-2-hydroxy-1-phenylethyl]azanium
CID 6950536
2-bromo-1-phenylpropane-1,3-diol
CID 21270529
(2R,3R)-1-phenylbutane-1,2,3,4-tetrol
CID 66722513
1-[4-(1,2-dihydroxy-2-phenylethyl)phenyl]-2-phenylethane-1,2-diol
CID 14066931
(1S,2S)-1-nitro-2-phenylethane-1,2-diol
CID 101193142
2-(4-methylsulfonylphenyl)-2-phenylethanol
CID 67638441
1-phenylethane-1,2-diol;1-phenylpropane-1,2-diol
CID 159196107

Frequently Asked Questions

What is the IUPAC name of bis((1,3-dihydroxy-1-phenylpropan-2-yl)azanium);sulfate?
The IUPAC name of bis((1,3-dihydroxy-1-phenylpropan-2-yl)azanium);sulfate (CID 56844048) is bis((1,3-dihydroxy-1-phenylpropan-2-yl)azanium);sulfate.
What is the SMILES notation for bis((1,3-dihydroxy-1-phenylpropan-2-yl)azanium);sulfate?
The canonical SMILES for bis((1,3-dihydroxy-1-phenylpropan-2-yl)azanium);sulfate is O=S(=O)([O-])[O-].[NH3+]C(CO)C(O)c1ccccc1.[NH3+]C(CO)C(O)c1ccccc1.
What is the InChIKey of bis((1,3-dihydroxy-1-phenylpropan-2-yl)azanium);sulfate?
The InChIKey is AZRSQZZERQKEJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H13NO2.H2O4S/c2*10-8(6-11)9(12)7-4-2-1-3-5-7;1-5(2,3)4/h2*1-5,8-9,11-12H,6,10H2;(H2,1,2,3,4).
What are the key properties of bis((1,3-dihydroxy-1-phenylpropan-2-yl)azanium);sulfate?
bis((1,3-dihydroxy-1-phenylpropan-2-yl)azanium);sulfate has a molecular weight of 432.50 g/mol, XLogP of -2.69, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis((1,3-dihydroxy-1-phenylpropan-2-yl)azanium);sulfate is sourced from PubChem (CID 56844048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).