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

C21H47N3O10 — CID 11024

IUPACtris(2-hydroxyethyl(trimethyl)azanium);2-hydroxypropane-1,2,3-tricarboxylate
SMILESC[N+](C)(C)CCO.C[N+](C)(C)CCO.C[N+](C)(C)CCO.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-]
InChIInChI=1S/C6H8O7.3C5H14NO/c7-3(8)1-6(13,5(11)12)2-4(9)10;3*1-6(2,3)4-5-7/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);3*7H,4-5H2,1-3H3/q;3*+1/p-3
InChIKeyRPERJPYDELTDMR-UHFFFAOYSA-K
MW501.62 g/mol
LogP-6.20
Rot. Bonds11

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

tris(2-hydroxyethyl(trimethyl)azanium);2-hydroxypropane-1,2,3-tricarboxylate (PubChem CID 11024) has the molecular formula C21H47N3O10 and a molecular weight of 501.62 g/mol. Its IUPAC name is tris(2-hydroxyethyl(trimethyl)azanium);2-hydroxypropane-1,2,3-tricarboxylate.

Molecular Properties

Compound Nametris(2-hydroxyethyl(trimethyl)azanium);2-hydroxypropane-1,2,3-tricarboxylate
PubChem CID11024
Molecular FormulaC21H47N3O10
Molecular Weight501.62 g/mol
Exact Mass501.33
IUPAC Nametris(2-hydroxyethyl(trimethyl)azanium);2-hydroxypropane-1,2,3-tricarboxylate
SMILESC[N+](C)(C)CCO.C[N+](C)(C)CCO.C[N+](C)(C)CCO.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-]
InChIInChI=1S/C6H8O7.3C5H14NO/c7-3(8)1-6(13,5(11)12)2-4(9)10;3*1-6(2,3)4-5-7/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);3*7H,4-5H2,1-3H3/q;3*+1/p-3
InChIKeyRPERJPYDELTDMR-UHFFFAOYSA-K
XLogP-6.20
TPSA201.31 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.62
LogP ≤ 5-6.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

tris(2-hydroxyethyl(trimethyl)azanium);2-hydroxypropane-1,2,3-tricarboxylate;bis(2-hydroxypropane-1,2,3-tricarboxylic acid);iron
CID 170843000
2-hydroxypropane-1,2,3-tricarboxylate;tris(trimethyl(propyl)azanium)
CID 178080828
2-hydroxyethyl(trimethyl)azanium;iron(3+);2-oxidopropane-1,2,3-tricarboxylate;trihydrate
CID 46174080
2,2-dimethylpropanoate;2-hydroxyethyl(trimethyl)azanium
CID 21472941
trizinc;ethanol;bis(2-hydroxypropane-1,2,3-tricarboxylate)
CID 175506408
pentapotassium;2-hydroxypropane-1,2,3-tricarboxylate;diacetate
CID 173491967
trisodium;hydroxylamine;2-hydroxypropane-1,2,3-tricarboxylate
CID 159887445
dysprosium(3+);2-hydroxypropane-1,2,3-tricarboxylate
CID 25679
tris(barium(2+));bis(2-hydroxypropane-1,2,3-tricarboxylate)
CID 90472924
2-hydroxypropane-1,2,3-tricarboxylate;pentahydrate
CID 22361291
bis(copper(1+));2-hydroxypropane-1,2,3-tricarboxylate
CID 21120021
bis(2-hydroxyethyl(trimethyl)azanium);carbonate
CID 11701720

Frequently Asked Questions

What is the IUPAC name of tris(2-hydroxyethyl(trimethyl)azanium);2-hydroxypropane-1,2,3-tricarboxylate?
The IUPAC name of tris(2-hydroxyethyl(trimethyl)azanium);2-hydroxypropane-1,2,3-tricarboxylate (CID 11024) is tris(2-hydroxyethyl(trimethyl)azanium);2-hydroxypropane-1,2,3-tricarboxylate.
What is the SMILES notation for tris(2-hydroxyethyl(trimethyl)azanium);2-hydroxypropane-1,2,3-tricarboxylate?
The canonical SMILES for tris(2-hydroxyethyl(trimethyl)azanium);2-hydroxypropane-1,2,3-tricarboxylate is C[N+](C)(C)CCO.C[N+](C)(C)CCO.C[N+](C)(C)CCO.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].
What is the InChIKey of tris(2-hydroxyethyl(trimethyl)azanium);2-hydroxypropane-1,2,3-tricarboxylate?
The InChIKey is RPERJPYDELTDMR-UHFFFAOYSA-K. The full InChI is InChI=1S/C6H8O7.3C5H14NO/c7-3(8)1-6(13,5(11)12)2-4(9)10;3*1-6(2,3)4-5-7/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);3*7H,4-5H2,1-3H3/q;3*+1/p-3.
What are the key properties of tris(2-hydroxyethyl(trimethyl)azanium);2-hydroxypropane-1,2,3-tricarboxylate?
tris(2-hydroxyethyl(trimethyl)azanium);2-hydroxypropane-1,2,3-tricarboxylate has a molecular weight of 501.62 g/mol, XLogP of -6.20, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-hydroxyethyl(trimethyl)azanium);2-hydroxypropane-1,2,3-tricarboxylate is sourced from PubChem (CID 11024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).