tris(bis(2-hydroxyethyl)azanium);2-hydroxypropane-1,2,3-tricarboxylate

C18H41N3O13 — CID 137321421

IUPACtris(bis(2-hydroxyethyl)azanium);2-hydroxypropane-1,2,3-tricarboxylate
SMILESO=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].OCC[NH2+]CCO.OCC[NH2+]CCO.OCC[NH2+]CCO
InChIInChI=1S/C6H8O7.3C4H11NO2/c7-3(8)1-6(13,5(11)12)2-4(9)10;3*6-3-1-5-2-4-7/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);3*5-7H,1-4H2
InChIKeyPTMZVOXBBFWVLX-UHFFFAOYSA-N
MW507.53 g/mol
LogP-12.65
Rot. Bonds17

About tris(bis(2-hydroxyethyl)azanium);2-hydroxypropane-1,2,3-tricarboxylate

tris(bis(2-hydroxyethyl)azanium);2-hydroxypropane-1,2,3-tricarboxylate (PubChem CID 137321421) has the molecular formula C18H41N3O13 and a molecular weight of 507.53 g/mol. Its IUPAC name is tris(bis(2-hydroxyethyl)azanium);2-hydroxypropane-1,2,3-tricarboxylate.

Molecular Properties

Compound Nametris(bis(2-hydroxyethyl)azanium);2-hydroxypropane-1,2,3-tricarboxylate
PubChem CID137321421
Molecular FormulaC18H41N3O13
Molecular Weight507.53 g/mol
Exact Mass507.26
IUPAC Nametris(bis(2-hydroxyethyl)azanium);2-hydroxypropane-1,2,3-tricarboxylate
SMILESO=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].OCC[NH2+]CCO.OCC[NH2+]CCO.OCC[NH2+]CCO
InChIInChI=1S/C6H8O7.3C4H11NO2/c7-3(8)1-6(13,5(11)12)2-4(9)10;3*6-3-1-5-2-4-7/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);3*5-7H,1-4H2
InChIKeyPTMZVOXBBFWVLX-UHFFFAOYSA-N
XLogP-12.65
TPSA311.83 Ų
H-Bond Donors10
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500507.53
LogP ≤ 5-12.65
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

tris(barium(2+));bis(2-hydroxypropane-1,2,3-tricarboxylate)
CID 90472924
dysprosium(3+);2-hydroxypropane-1,2,3-tricarboxylate
CID 25679
2-hydroxypropane-1,2,3-tricarboxylate;pentahydrate
CID 22361291
bis(copper(1+));2-hydroxypropane-1,2,3-tricarboxylate
CID 21120021
azane;tetrakis(2-hydroxypropane-1,2,3-tricarboxylate);tris(zirconium(4+))
CID 173362553
sodium;carbanide;2-hydroxypropane-1,2,3-tricarboxylate
CID 23509131
dipotassium;sodium;2-hydroxypropane-1,2,3-tricarboxylate
CID 15251596
sodium;2-hydroxypropane-1,2,3-tricarboxylate;nickel(2+)
CID 172852177
nonasodium;tris(2-hydroxypropane-1,2,3-tricarboxylate);hydrate
CID 172827703
tricalcium;bis(2-hydroxypropane-1,2,3-tricarboxylate);octahydrate
CID 86269183
bis(2-hydroxypropane-1,2,3-tricarboxylate);tris(lead(2+));trihydrate
CID 2735068
2-hydroxypropane-1,2,3-tricarboxylate;nickel(3+);dihydrate
CID 160518842

Frequently Asked Questions

What is the IUPAC name of tris(bis(2-hydroxyethyl)azanium);2-hydroxypropane-1,2,3-tricarboxylate?
The IUPAC name of tris(bis(2-hydroxyethyl)azanium);2-hydroxypropane-1,2,3-tricarboxylate (CID 137321421) is tris(bis(2-hydroxyethyl)azanium);2-hydroxypropane-1,2,3-tricarboxylate.
What is the SMILES notation for tris(bis(2-hydroxyethyl)azanium);2-hydroxypropane-1,2,3-tricarboxylate?
The canonical SMILES for tris(bis(2-hydroxyethyl)azanium);2-hydroxypropane-1,2,3-tricarboxylate is O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].OCC[NH2+]CCO.OCC[NH2+]CCO.OCC[NH2+]CCO.
What is the InChIKey of tris(bis(2-hydroxyethyl)azanium);2-hydroxypropane-1,2,3-tricarboxylate?
The InChIKey is PTMZVOXBBFWVLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O7.3C4H11NO2/c7-3(8)1-6(13,5(11)12)2-4(9)10;3*6-3-1-5-2-4-7/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);3*5-7H,1-4H2.
What are the key properties of tris(bis(2-hydroxyethyl)azanium);2-hydroxypropane-1,2,3-tricarboxylate?
tris(bis(2-hydroxyethyl)azanium);2-hydroxypropane-1,2,3-tricarboxylate has a molecular weight of 507.53 g/mol, XLogP of -12.65, 17 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tris(bis(2-hydroxyethyl)azanium);2-hydroxypropane-1,2,3-tricarboxylate is sourced from PubChem (CID 137321421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).