2-(tributylazaniumyl)dodecanoate

C24H49NO2 — CID 20818039

IUPAC2-(tributylazaniumyl)dodecanoate
SMILESCCCCCCCCCCC(C(=O)[O-])[N+](CCCC)(CCCC)CCCC
InChIInChI=1S/C24H49NO2/c1-5-9-13-14-15-16-17-18-19-23(24(26)27)25(20-10-6-2,21-11-7-3)22-12-8-4/h23H,5-22H2,1-4H3
InChIKeyPRPQZHGCUPKTTB-UHFFFAOYSA-N
MW383.66 g/mol
LogP5.85
Rot. Bonds20

About 2-(tributylazaniumyl)dodecanoate

2-(tributylazaniumyl)dodecanoate (PubChem CID 20818039) has the molecular formula C24H49NO2 and a molecular weight of 383.66 g/mol. Its IUPAC name is 2-(tributylazaniumyl)dodecanoate.

Molecular Properties

Compound Name2-(tributylazaniumyl)dodecanoate
PubChem CID20818039
Molecular FormulaC24H49NO2
Molecular Weight383.66 g/mol
Exact Mass383.38
IUPAC Name2-(tributylazaniumyl)dodecanoate
SMILESCCCCCCCCCCC(C(=O)[O-])[N+](CCCC)(CCCC)CCCC
InChIInChI=1S/C24H49NO2/c1-5-9-13-14-15-16-17-18-19-23(24(26)27)25(20-10-6-2,21-11-7-3)22-12-8-4/h23H,5-22H2,1-4H3
InChIKeyPRPQZHGCUPKTTB-UHFFFAOYSA-N
XLogP5.85
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.66
LogP ≤ 55.85
H-Bond Donors ≤ 50
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

tributyl(1-carboxydodecyl)azanium
CID 87850876
sodium 2-iodododecanoate
CID 141360253
sodium 2-iodononanoate
CID 141360284
potassium 2-iodononanoate
CID 141360310
(2S)-2-hydroxyoctadecanoate
CID 21145041
2-hydroxydocosanoate
CID 22361325
methanesulfonic acid;2-(trimethylazaniumyl)icosanoate
CID 87353900
2-hydroxypropanoate;tetrabutylazanium
CID 15404302
zinc bis(2-hydroxyhexadecanoate)
CID 159204851
azanium 2-hydroxydodecanoate
CID 139935066
strontium bis(2-hydroxytetradecanoate)
CID 19990057
dibutyl-(1-carboxypropyl)-(2-hydroxyoctyl)azanium
CID 101276459

Frequently Asked Questions

What is the IUPAC name of 2-(tributylazaniumyl)dodecanoate?
The IUPAC name of 2-(tributylazaniumyl)dodecanoate (CID 20818039) is 2-(tributylazaniumyl)dodecanoate.
What is the SMILES notation for 2-(tributylazaniumyl)dodecanoate?
The canonical SMILES for 2-(tributylazaniumyl)dodecanoate is CCCCCCCCCCC(C(=O)[O-])[N+](CCCC)(CCCC)CCCC.
What is the InChIKey of 2-(tributylazaniumyl)dodecanoate?
The InChIKey is PRPQZHGCUPKTTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H49NO2/c1-5-9-13-14-15-16-17-18-19-23(24(26)27)25(20-10-6-2,21-11-7-3)22-12-8-4/h23H,5-22H2,1-4H3.
What are the key properties of 2-(tributylazaniumyl)dodecanoate?
2-(tributylazaniumyl)dodecanoate has a molecular weight of 383.66 g/mol, XLogP of 5.85, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tributylazaniumyl)dodecanoate is sourced from PubChem (CID 20818039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).