6-hydroxyhexanoate;tetrabutylazanium

C22H47NO3 — CID 156828244

IUPAC6-hydroxyhexanoate;tetrabutylazanium
SMILESCCCC[N+](CCCC)(CCCC)CCCC.O=C([O-])CCCCCO
InChIInChI=1S/C16H36N.C6H12O3/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;7-5-3-1-2-4-6(8)9/h5-16H2,1-4H3;7H,1-5H2,(H,8,9)/q+1;/p-1
InChIKeyGWABLWXJWLLASH-UHFFFAOYSA-M
MW373.62 g/mol
LogP4.29
Rot. Bonds17

About 6-hydroxyhexanoate;tetrabutylazanium

6-hydroxyhexanoate;tetrabutylazanium (PubChem CID 156828244) has the molecular formula C22H47NO3 and a molecular weight of 373.62 g/mol. Its IUPAC name is 6-hydroxyhexanoate;tetrabutylazanium.

Molecular Properties

Compound Name6-hydroxyhexanoate;tetrabutylazanium
PubChem CID156828244
Molecular FormulaC22H47NO3
Molecular Weight373.62 g/mol
Exact Mass373.36
IUPAC Name6-hydroxyhexanoate;tetrabutylazanium
SMILESCCCC[N+](CCCC)(CCCC)CCCC.O=C([O-])CCCCCO
InChIInChI=1S/C16H36N.C6H12O3/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;7-5-3-1-2-4-6(8)9/h5-16H2,1-4H3;7H,1-5H2,(H,8,9)/q+1;/p-1
InChIKeyGWABLWXJWLLASH-UHFFFAOYSA-M
XLogP4.29
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.62
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

19-(tributylazaniumyl)nonadecanoate
CID 172767534
10-(tributylazaniumyl)decanoate
CID 172737661
sodium;dodecan-1-ol;octadecanoate
CID 174506535
butan-1-ol;bis(octadecanoate);titanium(2+)
CID 158035093
5-[diethyl(hexadecyl)azaniumyl]pentanoate
CID 88739288
bis(didodecyl(diethyl)azanium);hexanedioate
CID 139963461
sodium;dodecanoate;ethane-1,2-diol
CID 23720166
CID 23623890
CID 23623890
octadecanoate
CID 3033836
bis(octadecanoate);platinum(2+)
CID 87233709
hexadecanoate;tetramethylazanium
CID 14251637
iron(2+);bis(nonanoate)
CID 90001894

Frequently Asked Questions

What is the IUPAC name of 6-hydroxyhexanoate;tetrabutylazanium?
The IUPAC name of 6-hydroxyhexanoate;tetrabutylazanium (CID 156828244) is 6-hydroxyhexanoate;tetrabutylazanium.
What is the SMILES notation for 6-hydroxyhexanoate;tetrabutylazanium?
The canonical SMILES for 6-hydroxyhexanoate;tetrabutylazanium is CCCC[N+](CCCC)(CCCC)CCCC.O=C([O-])CCCCCO.
What is the InChIKey of 6-hydroxyhexanoate;tetrabutylazanium?
The InChIKey is GWABLWXJWLLASH-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H36N.C6H12O3/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;7-5-3-1-2-4-6(8)9/h5-16H2,1-4H3;7H,1-5H2,(H,8,9)/q+1;/p-1.
What are the key properties of 6-hydroxyhexanoate;tetrabutylazanium?
6-hydroxyhexanoate;tetrabutylazanium has a molecular weight of 373.62 g/mol, XLogP of 4.29, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxyhexanoate;tetrabutylazanium is sourced from PubChem (CID 156828244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).