tetrakis(2-hydroxyethyl(trimethyl)azanium);(2S)-pyrrolidine-2-carboxylate;phosphate

C25H64N5O10P — CID 176895346

IUPACtetrakis(2-hydroxyethyl(trimethyl)azanium);(2S)-pyrrolidine-2-carboxylate;phosphate
SMILESC[N+](C)(C)CCO.C[N+](C)(C)CCO.C[N+](C)(C)CCO.C[N+](C)(C)CCO.O=C([O-])[C@@H]1CCCN1.O=P([O-])([O-])[O-]
InChIInChI=1S/C5H9NO2.4C5H14NO.H3O4P/c7-5(8)4-2-1-3-6-4;4*1-6(2,3)4-5-7;1-5(2,3)4/h4,6H,1-3H2,(H,7,8);4*7H,4-5H2,1-3H3;(H3,1,2,3,4)/q;4*+1;/p-4/t4-;;;;;/m0...../s1
InChIKeyHAROLEIAGBFGEN-OYNMXQSYSA-J
MW625.79 g/mol
LogP-5.60
Rot. Bonds9

About tetrakis(2-hydroxyethyl(trimethyl)azanium);(2S)-pyrrolidine-2-carboxylate;phosphate

tetrakis(2-hydroxyethyl(trimethyl)azanium);(2S)-pyrrolidine-2-carboxylate;phosphate (PubChem CID 176895346) has the molecular formula C25H64N5O10P and a molecular weight of 625.79 g/mol. Its IUPAC name is tetrakis(2-hydroxyethyl(trimethyl)azanium);(2S)-pyrrolidine-2-carboxylate;phosphate.

Molecular Properties

Compound Nametetrakis(2-hydroxyethyl(trimethyl)azanium);(2S)-pyrrolidine-2-carboxylate;phosphate
PubChem CID176895346
Molecular FormulaC25H64N5O10P
Molecular Weight625.79 g/mol
Exact Mass625.44
IUPAC Nametetrakis(2-hydroxyethyl(trimethyl)azanium);(2S)-pyrrolidine-2-carboxylate;phosphate
SMILESC[N+](C)(C)CCO.C[N+](C)(C)CCO.C[N+](C)(C)CCO.C[N+](C)(C)CCO.O=C([O-])[C@@H]1CCCN1.O=P([O-])([O-])[O-]
InChIInChI=1S/C5H9NO2.4C5H14NO.H3O4P/c7-5(8)4-2-1-3-6-4;4*1-6(2,3)4-5-7;1-5(2,3)4/h4,6H,1-3H2,(H,7,8);4*7H,4-5H2,1-3H3;(H3,1,2,3,4)/q;4*+1;/p-4/t4-;;;;;/m0...../s1
InChIKeyHAROLEIAGBFGEN-OYNMXQSYSA-J
XLogP-5.60
TPSA219.33 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.79
LogP ≤ 5-5.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

(2S)-pyrrolidine-2-carboxylate;tetrapropylazanium
CID 24866401
potassium (2S)-pyrrolidine-2-carboxylate
CID 23681229
copper (2S)-pyrrolidine-2-carboxylate
CID 172711249
lithium (2S)-pyrrolidine-2-carboxylate
CID 23691818
dilithium bis((2S)-pyrrolidine-2-carboxylate)
CID 169095564
azanium (2S)-pyrrolidine-2-carboxylate
CID 141355095
sodium (2S)-piperidine-2-carboxylate
CID 23691892
butanedioate;2-hydroxyethyl(trimethyl)azanium
CID 87766528
pyrrolidin-2-yl-[(2R)-pyrrolidin-2-yl]methanone
CID 20598954
1-methyl-3-octylimidazol-1-ium;(2S)-pyrrolidine-2-carboxylate
CID 141416876
argon;(2S)-pyrrolidine-2-carboxylic acid
CID 160825816
hydrogen peroxide;(2S)-pyrrolidine-2-carboxylic acid
CID 158114560

Frequently Asked Questions

What is the IUPAC name of tetrakis(2-hydroxyethyl(trimethyl)azanium);(2S)-pyrrolidine-2-carboxylate;phosphate?
The IUPAC name of tetrakis(2-hydroxyethyl(trimethyl)azanium);(2S)-pyrrolidine-2-carboxylate;phosphate (CID 176895346) is tetrakis(2-hydroxyethyl(trimethyl)azanium);(2S)-pyrrolidine-2-carboxylate;phosphate.
What is the SMILES notation for tetrakis(2-hydroxyethyl(trimethyl)azanium);(2S)-pyrrolidine-2-carboxylate;phosphate?
The canonical SMILES for tetrakis(2-hydroxyethyl(trimethyl)azanium);(2S)-pyrrolidine-2-carboxylate;phosphate is C[N+](C)(C)CCO.C[N+](C)(C)CCO.C[N+](C)(C)CCO.C[N+](C)(C)CCO.O=C([O-])[C@@H]1CCCN1.O=P([O-])([O-])[O-].
What is the InChIKey of tetrakis(2-hydroxyethyl(trimethyl)azanium);(2S)-pyrrolidine-2-carboxylate;phosphate?
The InChIKey is HAROLEIAGBFGEN-OYNMXQSYSA-J. The full InChI is InChI=1S/C5H9NO2.4C5H14NO.H3O4P/c7-5(8)4-2-1-3-6-4;4*1-6(2,3)4-5-7;1-5(2,3)4/h4,6H,1-3H2,(H,7,8);4*7H,4-5H2,1-3H3;(H3,1,2,3,4)/q;4*+1;/p-4/t4-;;;;;/m0...../s1.
What are the key properties of tetrakis(2-hydroxyethyl(trimethyl)azanium);(2S)-pyrrolidine-2-carboxylate;phosphate?
tetrakis(2-hydroxyethyl(trimethyl)azanium);(2S)-pyrrolidine-2-carboxylate;phosphate has a molecular weight of 625.79 g/mol, XLogP of -5.60, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(2-hydroxyethyl(trimethyl)azanium);(2S)-pyrrolidine-2-carboxylate;phosphate is sourced from PubChem (CID 176895346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).