11-[2-hydroxytetradecyl(dimethyl)azaniumyl]undecanoate

C27H55NO3 — CID 88683102

IUPAC11-[2-hydroxytetradecyl(dimethyl)azaniumyl]undecanoate
SMILESCCCCCCCCCCCCC(O)C[N+](C)(C)CCCCCCCCCCC(=O)[O-]
InChIInChI=1S/C27H55NO3/c1-4-5-6-7-8-9-10-13-16-19-22-26(29)25-28(2,3)24-21-18-15-12-11-14-17-20-23-27(30)31/h26,29H,4-25H2,1-3H3
InChIKeyFYERPXRTEYTAIC-UHFFFAOYSA-N
MW441.74 g/mol
LogP6.00
Rot. Bonds24

About 11-[2-hydroxytetradecyl(dimethyl)azaniumyl]undecanoate

11-[2-hydroxytetradecyl(dimethyl)azaniumyl]undecanoate (PubChem CID 88683102) has the molecular formula C27H55NO3 and a molecular weight of 441.74 g/mol. Its IUPAC name is 11-[2-hydroxytetradecyl(dimethyl)azaniumyl]undecanoate.

Molecular Properties

Compound Name11-[2-hydroxytetradecyl(dimethyl)azaniumyl]undecanoate
PubChem CID88683102
Molecular FormulaC27H55NO3
Molecular Weight441.74 g/mol
Exact Mass441.42
IUPAC Name11-[2-hydroxytetradecyl(dimethyl)azaniumyl]undecanoate
SMILESCCCCCCCCCCCCC(O)C[N+](C)(C)CCCCCCCCCCC(=O)[O-]
InChIInChI=1S/C27H55NO3/c1-4-5-6-7-8-9-10-13-16-19-22-26(29)25-28(2,3)24-21-18-15-12-11-14-17-20-23-27(30)31/h26,29H,4-25H2,1-3H3
InChIKeyFYERPXRTEYTAIC-UHFFFAOYSA-N
XLogP6.00
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.74
LogP ≤ 56.00
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

decyl-(2-hydroxydodecyl)-dimethylazanium
CID 10072473
dimethyl(dioctadecyl)azanium;dodecanoate
CID 20560140
dihexadecyl(dimethyl)azanium;dodecanoate
CID 18702866
8-[decyl(dimethyl)azaniumyl]octanoate
CID 175686111
2-hydroxyhexadecyl-dimethyl-octadecylazanium chloride
CID 175188143
aluminum 12-hydroxyoctadecanoate
CID 21119248
3-[dimethyl(octadecyl)azaniumyl]propyl-(2-hydroxyoctadecyl)-dimethylazanium
CID 21259645
sodium (12S)-12-hydroxyoctadecanoate
CID 76956600
CID 71432168
CID 71432168
sodium;dimethyl(dioctadecyl)azanium;octadecanoate;chloride
CID 175319979
butanoate;didecyl(dimethyl)azanium
CID 175270974
5-hydroxyoctadecanoate
CID 126456525

Frequently Asked Questions

What is the IUPAC name of 11-[2-hydroxytetradecyl(dimethyl)azaniumyl]undecanoate?
The IUPAC name of 11-[2-hydroxytetradecyl(dimethyl)azaniumyl]undecanoate (CID 88683102) is 11-[2-hydroxytetradecyl(dimethyl)azaniumyl]undecanoate.
What is the SMILES notation for 11-[2-hydroxytetradecyl(dimethyl)azaniumyl]undecanoate?
The canonical SMILES for 11-[2-hydroxytetradecyl(dimethyl)azaniumyl]undecanoate is CCCCCCCCCCCCC(O)C[N+](C)(C)CCCCCCCCCCC(=O)[O-].
What is the InChIKey of 11-[2-hydroxytetradecyl(dimethyl)azaniumyl]undecanoate?
The InChIKey is FYERPXRTEYTAIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H55NO3/c1-4-5-6-7-8-9-10-13-16-19-22-26(29)25-28(2,3)24-21-18-15-12-11-14-17-20-23-27(30)31/h26,29H,4-25H2,1-3H3.
What are the key properties of 11-[2-hydroxytetradecyl(dimethyl)azaniumyl]undecanoate?
11-[2-hydroxytetradecyl(dimethyl)azaniumyl]undecanoate has a molecular weight of 441.74 g/mol, XLogP of 6.00, 24 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[2-hydroxytetradecyl(dimethyl)azaniumyl]undecanoate is sourced from PubChem (CID 88683102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).