guanidine;propane-1,2,3-triol;sulfamic acid

C4H16N4O6S — CID 175577098

IUPACguanidine;propane-1,2,3-triol;sulfamic acid
SMILESNS(=O)(=O)O.OCC(O)CO.[H]N=C(N)N
InChIInChI=1S/C3H8O3.CH5N3.H3NO3S/c4-1-3(6)2-5;2-1(3)4;1-5(2,3)4/h3-6H,1-2H2;(H5,2,3,4);(H3,1,2,3,4)
InChIKeyOKWNHYTWVDJQOO-UHFFFAOYSA-N
MW248.26 g/mol
LogP-4.08
Rot. Bonds2

About guanidine;propane-1,2,3-triol;sulfamic acid

guanidine;propane-1,2,3-triol;sulfamic acid (PubChem CID 175577098) has the molecular formula C4H16N4O6S and a molecular weight of 248.26 g/mol. Its IUPAC name is guanidine;propane-1,2,3-triol;sulfamic acid.

Molecular Properties

Compound Nameguanidine;propane-1,2,3-triol;sulfamic acid
PubChem CID175577098
Molecular FormulaC4H16N4O6S
Molecular Weight248.26 g/mol
Exact Mass248.08
IUPAC Nameguanidine;propane-1,2,3-triol;sulfamic acid
SMILESNS(=O)(=O)O.OCC(O)CO.[H]N=C(N)N
InChIInChI=1S/C3H8O3.CH5N3.H3NO3S/c4-1-3(6)2-5;2-1(3)4;1-5(2,3)4/h3-6H,1-2H2;(H5,2,3,4);(H3,1,2,3,4)
InChIKeyOKWNHYTWVDJQOO-UHFFFAOYSA-N
XLogP-4.08
TPSA216.97 Ų
H-Bond Donors8
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500248.26
LogP ≤ 5-4.08
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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CID 160843248
CID 160843248
(propane-1,2,3-triol);pentahydrochloride
CID 173419242
guanidine;sulfuric acid;urea
CID 87661004
propane-1,2,3-triol;tris(2,2,2-trifluoroethanesulfonic acid)
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Frequently Asked Questions

What is the IUPAC name of guanidine;propane-1,2,3-triol;sulfamic acid?
The IUPAC name of guanidine;propane-1,2,3-triol;sulfamic acid (CID 175577098) is guanidine;propane-1,2,3-triol;sulfamic acid.
What is the SMILES notation for guanidine;propane-1,2,3-triol;sulfamic acid?
The canonical SMILES for guanidine;propane-1,2,3-triol;sulfamic acid is NS(=O)(=O)O.OCC(O)CO.[H]N=C(N)N.
What is the InChIKey of guanidine;propane-1,2,3-triol;sulfamic acid?
The InChIKey is OKWNHYTWVDJQOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8O3.CH5N3.H3NO3S/c4-1-3(6)2-5;2-1(3)4;1-5(2,3)4/h3-6H,1-2H2;(H5,2,3,4);(H3,1,2,3,4).
What are the key properties of guanidine;propane-1,2,3-triol;sulfamic acid?
guanidine;propane-1,2,3-triol;sulfamic acid has a molecular weight of 248.26 g/mol, XLogP of -4.08, 2 rotatable bonds, 8 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for guanidine;propane-1,2,3-triol;sulfamic acid is sourced from PubChem (CID 175577098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).