2-hydroxyethyl(trimethyl)azanium;12-hydroxy-12-oxododecanoate

C17H35NO5 — CID 159467086

IUPAC2-hydroxyethyl(trimethyl)azanium;12-hydroxy-12-oxododecanoate
SMILESC[N+](C)(C)CCO.O=C([O-])CCCCCCCCCCC(=O)O
InChIInChI=1S/C12H22O4.C5H14NO/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16;1-6(2,3)4-5-7/h1-10H2,(H,13,14)(H,15,16);7H,4-5H2,1-3H3/q;+1/p-1
InChIKeyLVIAGASBRRPSSJ-UHFFFAOYSA-M
MW333.47 g/mol
LogP1.41
Rot. Bonds13

About 2-hydroxyethyl(trimethyl)azanium;12-hydroxy-12-oxododecanoate

2-hydroxyethyl(trimethyl)azanium;12-hydroxy-12-oxododecanoate (PubChem CID 159467086) has the molecular formula C17H35NO5 and a molecular weight of 333.47 g/mol. Its IUPAC name is 2-hydroxyethyl(trimethyl)azanium;12-hydroxy-12-oxododecanoate.

Molecular Properties

Compound Name2-hydroxyethyl(trimethyl)azanium;12-hydroxy-12-oxododecanoate
PubChem CID159467086
Molecular FormulaC17H35NO5
Molecular Weight333.47 g/mol
Exact Mass333.25
IUPAC Name2-hydroxyethyl(trimethyl)azanium;12-hydroxy-12-oxododecanoate
SMILESC[N+](C)(C)CCO.O=C([O-])CCCCCCCCCCC(=O)O
InChIInChI=1S/C12H22O4.C5H14NO/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16;1-6(2,3)4-5-7/h1-10H2,(H,13,14)(H,15,16);7H,4-5H2,1-3H3/q;+1/p-1
InChIKeyLVIAGASBRRPSSJ-UHFFFAOYSA-M
XLogP1.41
TPSA97.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.47
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxyethyl(trimethyl)azanium;4-hydroxy-4-oxobutanoate;hydroiodide
CID 21127322
butanedioate;2-hydroxyethyl(trimethyl)azanium
CID 87766528
2-hydroxyethyl(trimethyl)azanium;octanoic acid;chloride
CID 175564628
14-[13-carboxytridecyl-bis(2-hydroxyethyl)azaniumyl]tetradecanoate
CID 173066008
hexanoic acid;2-hydroxyethyl(trimethyl)azanium
CID 163649131
14-(trimethylazaniumyl)tetradecanoate
CID 172851889
16-(trimethylazaniumyl)hexadecanoate
CID 172771890
7-hydroxy-7-oxoheptanoate
CID 5459958
6-carboxyhexyl(trimethyl)azanium
CID 70691026
hexanedioate;hexanedioic acid
CID 90469810
carbonic acid;hydrogen carbonate;2-hydroxyethyl(trimethyl)azanium
CID 173335741
bis(2-hydroxyethyl(trimethyl)azanium);carbonate
CID 11701720

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl(trimethyl)azanium;12-hydroxy-12-oxododecanoate?
The IUPAC name of 2-hydroxyethyl(trimethyl)azanium;12-hydroxy-12-oxododecanoate (CID 159467086) is 2-hydroxyethyl(trimethyl)azanium;12-hydroxy-12-oxododecanoate.
What is the SMILES notation for 2-hydroxyethyl(trimethyl)azanium;12-hydroxy-12-oxododecanoate?
The canonical SMILES for 2-hydroxyethyl(trimethyl)azanium;12-hydroxy-12-oxododecanoate is C[N+](C)(C)CCO.O=C([O-])CCCCCCCCCCC(=O)O.
What is the InChIKey of 2-hydroxyethyl(trimethyl)azanium;12-hydroxy-12-oxododecanoate?
The InChIKey is LVIAGASBRRPSSJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H22O4.C5H14NO/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16;1-6(2,3)4-5-7/h1-10H2,(H,13,14)(H,15,16);7H,4-5H2,1-3H3/q;+1/p-1.
What are the key properties of 2-hydroxyethyl(trimethyl)azanium;12-hydroxy-12-oxododecanoate?
2-hydroxyethyl(trimethyl)azanium;12-hydroxy-12-oxododecanoate has a molecular weight of 333.47 g/mol, XLogP of 1.41, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl(trimethyl)azanium;12-hydroxy-12-oxododecanoate is sourced from PubChem (CID 159467086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).