3-decanoyloxypropyl-bis(3-hydroxypropyl)-methylazanium

C20H42NO4+ — CID 57109642

IUPAC3-decanoyloxypropyl-bis(3-hydroxypropyl)-methylazanium
SMILESCCCCCCCCCC(=O)OCCC[N+](C)(CCCO)CCCO
InChIInChI=1S/C20H42NO4/c1-3-4-5-6-7-8-9-13-20(24)25-19-12-16-21(2,14-10-17-22)15-11-18-23/h22-23H,3-19H2,1-2H3/q+1
InChIKeyCPKOXVIFOCRYDS-UHFFFAOYSA-N
MW360.56 g/mol
LogP3.27
Rot. Bonds18

About 3-decanoyloxypropyl-bis(3-hydroxypropyl)-methylazanium

3-decanoyloxypropyl-bis(3-hydroxypropyl)-methylazanium (PubChem CID 57109642) has the molecular formula C20H42NO4+ and a molecular weight of 360.56 g/mol. Its IUPAC name is 3-decanoyloxypropyl-bis(3-hydroxypropyl)-methylazanium.

Molecular Properties

Compound Name3-decanoyloxypropyl-bis(3-hydroxypropyl)-methylazanium
PubChem CID57109642
Molecular FormulaC20H42NO4+
Molecular Weight360.56 g/mol
Exact Mass360.31
IUPAC Name3-decanoyloxypropyl-bis(3-hydroxypropyl)-methylazanium
SMILESCCCCCCCCCC(=O)OCCC[N+](C)(CCCO)CCCO
InChIInChI=1S/C20H42NO4/c1-3-4-5-6-7-8-9-13-20(24)25-19-12-16-21(2,14-10-17-22)15-11-18-23/h22-23H,3-19H2,1-2H3/q+1
InChIKeyCPKOXVIFOCRYDS-UHFFFAOYSA-N
XLogP3.27
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.56
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

methyl-tris(2-octanoyloxyethyl)azanium
CID 57212063
2-hydroxyethyl-[2-[2-[2-[2-hydroxyethyl-methyl-(2-octadecanoyloxyethyl)azaniumyl]ethyl-methyl-(2-octadecanoyloxyethyl)azaniumyl]ethyl-methyl-(2-octadecanoyloxyethyl)azaniumyl]ethyl]-methyl-(2-octadecanoyloxyethyl)azanium
CID 167387721
bis(2-hexadecanoyloxyethyl)-(2-hydroxyethyl)-methylazanium iodide
CID 142652689
bis(2-hexanoyloxyethyl)-(2-hydroxyethyl)-methylazanium
CID 87165402
hydroxymethyl-methyl-bis(2-octadecanoyloxyethyl)azanium
CID 161361398
(S)-(8-heptadecan-9-yloxy-8-oxooctyl)-(3-hydroxypropyl)-methyl-(8-nonoxy-8-oxooctyl)azanium iodide
CID 146448032
3-dodecanoyloxypropyl(trimethyl)azanium
CID 11111693
9-hydroxynonyl nonanoate
CID 171474972
16-hydroxyhexadecyl dodecanoate
CID 166098146
12-hydroxydodecyl dodecanoate
CID 23320424
31-hydroxyhentriacontyl dodecanoate
CID 166097629
6-hydroxyhexyl octanoate
CID 23036666

Frequently Asked Questions

What is the IUPAC name of 3-decanoyloxypropyl-bis(3-hydroxypropyl)-methylazanium?
The IUPAC name of 3-decanoyloxypropyl-bis(3-hydroxypropyl)-methylazanium (CID 57109642) is 3-decanoyloxypropyl-bis(3-hydroxypropyl)-methylazanium.
What is the SMILES notation for 3-decanoyloxypropyl-bis(3-hydroxypropyl)-methylazanium?
The canonical SMILES for 3-decanoyloxypropyl-bis(3-hydroxypropyl)-methylazanium is CCCCCCCCCC(=O)OCCC[N+](C)(CCCO)CCCO.
What is the InChIKey of 3-decanoyloxypropyl-bis(3-hydroxypropyl)-methylazanium?
The InChIKey is CPKOXVIFOCRYDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H42NO4/c1-3-4-5-6-7-8-9-13-20(24)25-19-12-16-21(2,14-10-17-22)15-11-18-23/h22-23H,3-19H2,1-2H3/q+1.
What are the key properties of 3-decanoyloxypropyl-bis(3-hydroxypropyl)-methylazanium?
3-decanoyloxypropyl-bis(3-hydroxypropyl)-methylazanium has a molecular weight of 360.56 g/mol, XLogP of 3.27, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-decanoyloxypropyl-bis(3-hydroxypropyl)-methylazanium is sourced from PubChem (CID 57109642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).