hexanoic acid;2-hydroxyethyl(trimethyl)azanium

C11H26NO3+ — CID 163649131

IUPAChexanoic acid;2-hydroxyethyl(trimethyl)azanium
SMILESCCCCCC(=O)O.C[N+](C)(C)CCO
InChIInChI=1S/C6H12O2.C5H14NO/c1-2-3-4-5-6(7)8;1-6(2,3)4-5-7/h2-5H2,1H3,(H,7,8);7H,4-5H2,1-3H3/q;+1
InChIKeyHAUASPJZQZEQTF-UHFFFAOYSA-N
MW220.33 g/mol
LogP1.34
Rot. Bonds6

About hexanoic acid;2-hydroxyethyl(trimethyl)azanium

hexanoic acid;2-hydroxyethyl(trimethyl)azanium (PubChem CID 163649131) has the molecular formula C11H26NO3+ and a molecular weight of 220.33 g/mol. Its IUPAC name is hexanoic acid;2-hydroxyethyl(trimethyl)azanium.

Molecular Properties

Compound Namehexanoic acid;2-hydroxyethyl(trimethyl)azanium
PubChem CID163649131
Molecular FormulaC11H26NO3+
Molecular Weight220.33 g/mol
Exact Mass220.19
IUPAC Namehexanoic acid;2-hydroxyethyl(trimethyl)azanium
SMILESCCCCCC(=O)O.C[N+](C)(C)CCO
InChIInChI=1S/C6H12O2.C5H14NO/c1-2-3-4-5-6(7)8;1-6(2,3)4-5-7/h2-5H2,1H3,(H,7,8);7H,4-5H2,1-3H3/q;+1
InChIKeyHAUASPJZQZEQTF-UHFFFAOYSA-N
XLogP1.34
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.33
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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;octanoic acid;chloride
CID 175564628
hexadecanoic acid;hexadecyl(trimethyl)azanium;chloride
CID 87402341
hexyl(trimethyl)azanium;pentanoic acid
CID 87857161
2-hydroxyethyl(trimethyl)azanium;12-hydroxy-12-oxododecanoate
CID 159467086
CID 87085873
CID 87085873
CID 131879408
CID 131879408
heptanoic acid;bis(octadecan-1-ol);octanoic acid
CID 175488622
butanedioic acid;decanoic acid;ethane-1,2-diol
CID 174941977
dodecanoic acid;hexadecan-1-ol;octadecane
CID 175592035
dodecane-1,12-diol;dodecanoic acid
CID 87364102
18-hydroxyoctadecanoic acid;octadecanoic acid
CID 87989364
methyl(trioctyl)azanium;octanoic acid;octan-1-ol;chloride
CID 175102426

Frequently Asked Questions

What is the IUPAC name of hexanoic acid;2-hydroxyethyl(trimethyl)azanium?
The IUPAC name of hexanoic acid;2-hydroxyethyl(trimethyl)azanium (CID 163649131) is hexanoic acid;2-hydroxyethyl(trimethyl)azanium.
What is the SMILES notation for hexanoic acid;2-hydroxyethyl(trimethyl)azanium?
The canonical SMILES for hexanoic acid;2-hydroxyethyl(trimethyl)azanium is CCCCCC(=O)O.C[N+](C)(C)CCO.
What is the InChIKey of hexanoic acid;2-hydroxyethyl(trimethyl)azanium?
The InChIKey is HAUASPJZQZEQTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2.C5H14NO/c1-2-3-4-5-6(7)8;1-6(2,3)4-5-7/h2-5H2,1H3,(H,7,8);7H,4-5H2,1-3H3/q;+1.
What are the key properties of hexanoic acid;2-hydroxyethyl(trimethyl)azanium?
hexanoic acid;2-hydroxyethyl(trimethyl)azanium has a molecular weight of 220.33 g/mol, XLogP of 1.34, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexanoic acid;2-hydroxyethyl(trimethyl)azanium is sourced from PubChem (CID 163649131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).