(propane-1,2,3-triol);pentahydrochloride

C90H245Cl5O90 — CID 173419242

IUPAC(propane-1,2,3-triol);pentahydrochloride
SMILESCl.Cl.Cl.Cl.Cl.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO
InChIInChI=1S/30C3H8O3.5ClH/c30*4-1-3(6)2-5;;;;;/h30*3-6H,1-2H2;5*1H
InChIKeyXAKHROVNGPIUAS-UHFFFAOYSA-N
MW2945.13 g/mol
LogP-47.93
Rot. Bonds60

About (propane-1,2,3-triol);pentahydrochloride

(propane-1,2,3-triol);pentahydrochloride (PubChem CID 173419242) has the molecular formula C90H245Cl5O90 and a molecular weight of 2945.13 g/mol. Its IUPAC name is (propane-1,2,3-triol);pentahydrochloride.

Molecular Properties

Compound Name(propane-1,2,3-triol);pentahydrochloride
PubChem CID173419242
Molecular FormulaC90H245Cl5O90
Molecular Weight2945.13 g/mol
Exact Mass2941.30
IUPAC Name(propane-1,2,3-triol);pentahydrochloride
SMILESCl.Cl.Cl.Cl.Cl.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO
InChIInChI=1S/30C3H8O3.5ClH/c30*4-1-3(6)2-5;;;;;/h30*3-6H,1-2H2;5*1H
InChIKeyXAKHROVNGPIUAS-UHFFFAOYSA-N
XLogP-47.93
TPSA1820.70 Ų
H-Bond Donors90
H-Bond Acceptors90
Rotatable Bonds60
Heavy Atoms185
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002945.13
LogP ≤ 5-47.93
H-Bond Donors ≤ 590
H-Bond Acceptors ≤ 1090

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Frequently Asked Questions

What is the IUPAC name of (propane-1,2,3-triol);pentahydrochloride?
The IUPAC name of (propane-1,2,3-triol);pentahydrochloride (CID 173419242) is (propane-1,2,3-triol);pentahydrochloride.
What is the SMILES notation for (propane-1,2,3-triol);pentahydrochloride?
The canonical SMILES for (propane-1,2,3-triol);pentahydrochloride is Cl.Cl.Cl.Cl.Cl.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.OCC(O)CO.
What is the InChIKey of (propane-1,2,3-triol);pentahydrochloride?
The InChIKey is XAKHROVNGPIUAS-UHFFFAOYSA-N. The full InChI is InChI=1S/30C3H8O3.5ClH/c30*4-1-3(6)2-5;;;;;/h30*3-6H,1-2H2;5*1H.
What are the key properties of (propane-1,2,3-triol);pentahydrochloride?
(propane-1,2,3-triol);pentahydrochloride has a molecular weight of 2945.13 g/mol, XLogP of -47.93, 60 rotatable bonds, 90 hydrogen bond donors, and 90 hydrogen bond acceptors.
Where does this data come from?
All data for (propane-1,2,3-triol);pentahydrochloride is sourced from PubChem (CID 173419242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).