butanedioate;2-hydroxyethyl(trimethyl)azanium

C9H18NO5- — CID 87766528

IUPACbutanedioate;2-hydroxyethyl(trimethyl)azanium
SMILESC[N+](C)(C)CCO.O=C([O-])CCC(=O)[O-]
InChIInChI=1S/C5H14NO.C4H6O4/c1-6(2,3)4-5-7;5-3(6)1-2-4(7)8/h7H,4-5H2,1-3H3;1-2H2,(H,5,6)(H,7,8)/q+1;/p-2
InChIKeyLXMXJLNOLAGNQG-UHFFFAOYSA-L
MW220.24 g/mol
LogP-3.05
Rot. Bonds5

About butanedioate;2-hydroxyethyl(trimethyl)azanium

butanedioate;2-hydroxyethyl(trimethyl)azanium (PubChem CID 87766528) has the molecular formula C9H18NO5- and a molecular weight of 220.24 g/mol. Its IUPAC name is butanedioate;2-hydroxyethyl(trimethyl)azanium.

Molecular Properties

Compound Namebutanedioate;2-hydroxyethyl(trimethyl)azanium
PubChem CID87766528
Molecular FormulaC9H18NO5-
Molecular Weight220.24 g/mol
Exact Mass220.12
IUPAC Namebutanedioate;2-hydroxyethyl(trimethyl)azanium
SMILESC[N+](C)(C)CCO.O=C([O-])CCC(=O)[O-]
InChIInChI=1S/C5H14NO.C4H6O4/c1-6(2,3)4-5-7;5-3(6)1-2-4(7)8/h7H,4-5H2,1-3H3;1-2H2,(H,5,6)(H,7,8)/q+1;/p-2
InChIKeyLXMXJLNOLAGNQG-UHFFFAOYSA-L
XLogP-3.05
TPSA100.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.24
LogP ≤ 5-3.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butanedioate;2-hydroxyethyl(trimethyl)azanium?
The IUPAC name of butanedioate;2-hydroxyethyl(trimethyl)azanium (CID 87766528) is butanedioate;2-hydroxyethyl(trimethyl)azanium.
What is the SMILES notation for butanedioate;2-hydroxyethyl(trimethyl)azanium?
The canonical SMILES for butanedioate;2-hydroxyethyl(trimethyl)azanium is C[N+](C)(C)CCO.O=C([O-])CCC(=O)[O-].
What is the InChIKey of butanedioate;2-hydroxyethyl(trimethyl)azanium?
The InChIKey is LXMXJLNOLAGNQG-UHFFFAOYSA-L. The full InChI is InChI=1S/C5H14NO.C4H6O4/c1-6(2,3)4-5-7;5-3(6)1-2-4(7)8/h7H,4-5H2,1-3H3;1-2H2,(H,5,6)(H,7,8)/q+1;/p-2.
What are the key properties of butanedioate;2-hydroxyethyl(trimethyl)azanium?
butanedioate;2-hydroxyethyl(trimethyl)azanium has a molecular weight of 220.24 g/mol, XLogP of -3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioate;2-hydroxyethyl(trimethyl)azanium is sourced from PubChem (CID 87766528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).