bis(1-aminopropane-1,2,3-triol);sulfuric acid

C6H20N2O10S — CID 173047526

IUPACbis(1-aminopropane-1,2,3-triol);sulfuric acid
SMILESNC(O)C(O)CO.NC(O)C(O)CO.O=S(=O)(O)O
InChIInChI=1S/2C3H9NO3.H2O4S/c2*4-3(7)2(6)1-5;1-5(2,3)4/h2*2-3,5-7H,1,4H2;(H2,1,2,3,4)
InChIKeyLIVRQXIJERMPQF-UHFFFAOYSA-N
MW312.30 g/mol
LogP-5.42
Rot. Bonds4

About bis(1-aminopropane-1,2,3-triol);sulfuric acid

bis(1-aminopropane-1,2,3-triol);sulfuric acid (PubChem CID 173047526) has the molecular formula C6H20N2O10S and a molecular weight of 312.30 g/mol. Its IUPAC name is bis(1-aminopropane-1,2,3-triol);sulfuric acid.

Molecular Properties

Compound Namebis(1-aminopropane-1,2,3-triol);sulfuric acid
PubChem CID173047526
Molecular FormulaC6H20N2O10S
Molecular Weight312.30 g/mol
Exact Mass312.08
IUPAC Namebis(1-aminopropane-1,2,3-triol);sulfuric acid
SMILESNC(O)C(O)CO.NC(O)C(O)CO.O=S(=O)(O)O
InChIInChI=1S/2C3H9NO3.H2O4S/c2*4-3(7)2(6)1-5;1-5(2,3)4/h2*2-3,5-7H,1,4H2;(H2,1,2,3,4)
InChIKeyLIVRQXIJERMPQF-UHFFFAOYSA-N
XLogP-5.42
TPSA248.02 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.30
LogP ≤ 5-5.42
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[(2S)-2,3-dihydroxypropyl]azanium;hydrogen sulfate
CID 11106125
3-(2,3-Dihydroxypropylsulfamoylamino)propane-1,2-diol
CID 58152070
2,3-Dihydroxypropylazanium;hydrogen sulfate
CID 85401120
(2S)-3-aminopropane-1,2-diol;sulfuric acid
CID 88092929
bis[(2R)-1-amino-2,3-dihydroxypropyl] sulfate
CID 88093886
(1-Amino-3-hydroxypropan-2-yl) hydrogen sulfate
CID 88280100
(1-Amino-2,3-dihydroxypropyl) hydrogen sulfate
CID 140856249
Bis(2,3-dihydroxypropylazanium);sulfate
CID 158543756
3-Aminopropane-1,2-diol;1-aminopropane-1,2,3-triol
CID 159649521
Bis(1-aminopropane-1,3-diol);sulfuric acid
CID 173630884
1-Aminopropane-1,2,3-triol
CID 174827841
(2S)-4-aminobutane-1,2-diol;sulfuric acid
CID 71422701

Frequently Asked Questions

What is the IUPAC name of bis(1-aminopropane-1,2,3-triol);sulfuric acid?
The IUPAC name of bis(1-aminopropane-1,2,3-triol);sulfuric acid (CID 173047526) is bis(1-aminopropane-1,2,3-triol);sulfuric acid.
What is the SMILES notation for bis(1-aminopropane-1,2,3-triol);sulfuric acid?
The canonical SMILES for bis(1-aminopropane-1,2,3-triol);sulfuric acid is NC(O)C(O)CO.NC(O)C(O)CO.O=S(=O)(O)O.
What is the InChIKey of bis(1-aminopropane-1,2,3-triol);sulfuric acid?
The InChIKey is LIVRQXIJERMPQF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C3H9NO3.H2O4S/c2*4-3(7)2(6)1-5;1-5(2,3)4/h2*2-3,5-7H,1,4H2;(H2,1,2,3,4).
What are the key properties of bis(1-aminopropane-1,2,3-triol);sulfuric acid?
bis(1-aminopropane-1,2,3-triol);sulfuric acid has a molecular weight of 312.30 g/mol, XLogP of -5.42, 4 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-aminopropane-1,2,3-triol);sulfuric acid is sourced from PubChem (CID 173047526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).