[3-(2-hexadecoxyethoxy)-2-hydroxypropyl]-trimethylazanium

C24H52NO3+ — CID 100925499

IUPAC[3-(2-hexadecoxyethoxy)-2-hydroxypropyl]-trimethylazanium
SMILESCCCCCCCCCCCCCCCCOCCOCC(O)C[N+](C)(C)C
InChIInChI=1S/C24H52NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-27-20-21-28-23-24(26)22-25(2,3)4/h24,26H,5-23H2,1-4H3/q+1
InChIKeyBRAJAWVPEUDCLP-UHFFFAOYSA-N
MW402.68 g/mol
LogP5.57
Rot. Bonds22

About [3-(2-hexadecoxyethoxy)-2-hydroxypropyl]-trimethylazanium

[3-(2-hexadecoxyethoxy)-2-hydroxypropyl]-trimethylazanium (PubChem CID 100925499) has the molecular formula C24H52NO3+ and a molecular weight of 402.68 g/mol. Its IUPAC name is [3-(2-hexadecoxyethoxy)-2-hydroxypropyl]-trimethylazanium.

Molecular Properties

Compound Name[3-(2-hexadecoxyethoxy)-2-hydroxypropyl]-trimethylazanium
PubChem CID100925499
Molecular FormulaC24H52NO3+
Molecular Weight402.68 g/mol
Exact Mass402.39
IUPAC Name[3-(2-hexadecoxyethoxy)-2-hydroxypropyl]-trimethylazanium
SMILESCCCCCCCCCCCCCCCCOCCOCC(O)C[N+](C)(C)C
InChIInChI=1S/C24H52NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-27-20-21-28-23-24(26)22-25(2,3)4/h24,26H,5-23H2,1-4H3/q+1
InChIKeyBRAJAWVPEUDCLP-UHFFFAOYSA-N
XLogP5.57
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.68
LogP ≤ 55.57
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'}

Analyze [3-(2-hexadecoxyethoxy)-2-hydroxypropyl]-trimethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-hydroxy-3-(2-tetradecoxyethoxy)propyl]-trimethylazanium
CID 15825767
(3-dodecoxy-2-hydroxypropyl)-trimethylazanium chloride
CID 86243846
(2-hydroxy-3-tetradecoxypropyl)-trimethylazanium chloride
CID 88503365
(2R)-1-hexoxy-3-[2-(2-hexoxyethoxy)ethoxy]propan-2-ol
CID 40535127
[2-hydroxy-3-[10-[2-hydroxy-3-(trimethylazaniumyl)propoxy]decoxy]propyl]-trimethylazanium dichloride
CID 71623864
hexadecyl-[3-[2-[2-[3-[hexadecyl(dimethyl)azaniumyl]-2-hydroxypropoxy]ethoxy]ethoxy]-2-hydroxypropyl]-dimethylazanium
CID 175685678
[3-[2-[2-[2-[3-[didodecyl(methyl)azaniumyl]-2-hydroxypropoxy]ethoxy]ethoxy]ethoxy]-2-hydroxypropyl]-didodecyl-methylazanium
CID 100954703
carboxymethyl-[3-[2-[2-(2-hexadecoxyethoxy)ethoxy]ethoxy]-2-hydroxypropyl]-dimethylazanium
CID 102439976
1,4-dioctoxybutan-2-ol
CID 91047029
(3-dodecoxy-2-hydroxypropyl)-[4-[(3-dodecoxy-2-hydroxypropyl)-dimethylazaniumyl]butyl]-dimethylazanium dibromide
CID 175686312
(2S)-1-octoxybutan-2-ol
CID 88988399
1-icosoxybutan-2-ol
CID 58176389

Frequently Asked Questions

What is the IUPAC name of [3-(2-hexadecoxyethoxy)-2-hydroxypropyl]-trimethylazanium?
The IUPAC name of [3-(2-hexadecoxyethoxy)-2-hydroxypropyl]-trimethylazanium (CID 100925499) is [3-(2-hexadecoxyethoxy)-2-hydroxypropyl]-trimethylazanium.
What is the SMILES notation for [3-(2-hexadecoxyethoxy)-2-hydroxypropyl]-trimethylazanium?
The canonical SMILES for [3-(2-hexadecoxyethoxy)-2-hydroxypropyl]-trimethylazanium is CCCCCCCCCCCCCCCCOCCOCC(O)C[N+](C)(C)C.
What is the InChIKey of [3-(2-hexadecoxyethoxy)-2-hydroxypropyl]-trimethylazanium?
The InChIKey is BRAJAWVPEUDCLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H52NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-27-20-21-28-23-24(26)22-25(2,3)4/h24,26H,5-23H2,1-4H3/q+1.
What are the key properties of [3-(2-hexadecoxyethoxy)-2-hydroxypropyl]-trimethylazanium?
[3-(2-hexadecoxyethoxy)-2-hydroxypropyl]-trimethylazanium has a molecular weight of 402.68 g/mol, XLogP of 5.57, 22 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-hexadecoxyethoxy)-2-hydroxypropyl]-trimethylazanium is sourced from PubChem (CID 100925499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).