tris[3-(2-ethylhexoxy)propyl]azanium

C33H70NO3+ — CID 173204281

IUPACtris[3-(2-ethylhexoxy)propyl]azanium
SMILESCCCCC(CC)COCCC[NH+](CCCOCC(CC)CCCC)CCCOCC(CC)CCCC
InChIInChI=1S/C33H69NO3/c1-7-13-19-31(10-4)28-35-25-16-22-34(23-17-26-36-29-32(11-5)20-14-8-2)24-18-27-37-30-33(12-6)21-15-9-3/h31-33H,7-30H2,1-6H3/p+1
InChIKeyLSXGHNXTJHOCND-UHFFFAOYSA-O
MW528.93 g/mol
LogP7.74
Rot. Bonds30

About tris[3-(2-ethylhexoxy)propyl]azanium

tris[3-(2-ethylhexoxy)propyl]azanium (PubChem CID 173204281) has the molecular formula C33H70NO3+ and a molecular weight of 528.93 g/mol. Its IUPAC name is tris[3-(2-ethylhexoxy)propyl]azanium.

Molecular Properties

Compound Nametris[3-(2-ethylhexoxy)propyl]azanium
PubChem CID173204281
Molecular FormulaC33H70NO3+
Molecular Weight528.93 g/mol
Exact Mass528.54
IUPAC Nametris[3-(2-ethylhexoxy)propyl]azanium
SMILESCCCCC(CC)COCCC[NH+](CCCOCC(CC)CCCC)CCCOCC(CC)CCCC
InChIInChI=1S/C33H69NO3/c1-7-13-19-31(10-4)28-35-25-16-22-34(23-17-26-36-29-32(11-5)20-14-8-2)24-18-27-37-30-33(12-6)21-15-9-3/h31-33H,7-30H2,1-6H3/p+1
InChIKeyLSXGHNXTJHOCND-UHFFFAOYSA-O
XLogP7.74
TPSA32.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds30
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.93
LogP ≤ 57.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-[[(2R)-2-ethylhexoxy]methyl]heptane
CID 91827254
1-[4-[2-[2-(2-ethylhexoxy)ethoxy]ethoxy]butoxy]dodecane
CID 129302674
3-(2-ethylhexoxymethyl)heptane;titanium
CID 87161815
(3S)-3-(2-chloroethoxymethyl)heptane
CID 40579971
decane;ethane;1-(2-ethyloctoxy)tetradecane
CID 155743358
8-(2-ethylhexoxy)octan-1-amine
CID 87537137
6-(2-ethylhexoxy)hexan-3-amine
CID 106800840
2-[(2S)-2-ethylhexoxy]-N,N-bis[2-[(2S)-2-ethylhexoxy]ethyl]ethanamine
CID 97464992
2-[(2S)-2-ethylhexoxy]-N-[2-[(2R)-2-ethylhexoxy]ethyl]ethanamine
CID 27255212
3-[2-(4-chlorobutoxy)ethoxymethyl]heptane
CID 129278916
3-[2-(2-methylhexoxy)ethoxymethyl]octane
CID 171470353
2-[2-[2-[2-[2-(2-ethylhexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 86129872

Frequently Asked Questions

What is the IUPAC name of tris[3-(2-ethylhexoxy)propyl]azanium?
The IUPAC name of tris[3-(2-ethylhexoxy)propyl]azanium (CID 173204281) is tris[3-(2-ethylhexoxy)propyl]azanium.
What is the SMILES notation for tris[3-(2-ethylhexoxy)propyl]azanium?
The canonical SMILES for tris[3-(2-ethylhexoxy)propyl]azanium is CCCCC(CC)COCCC[NH+](CCCOCC(CC)CCCC)CCCOCC(CC)CCCC.
What is the InChIKey of tris[3-(2-ethylhexoxy)propyl]azanium?
The InChIKey is LSXGHNXTJHOCND-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H69NO3/c1-7-13-19-31(10-4)28-35-25-16-22-34(23-17-26-36-29-32(11-5)20-14-8-2)24-18-27-37-30-33(12-6)21-15-9-3/h31-33H,7-30H2,1-6H3/p+1.
What are the key properties of tris[3-(2-ethylhexoxy)propyl]azanium?
tris[3-(2-ethylhexoxy)propyl]azanium has a molecular weight of 528.93 g/mol, XLogP of 7.74, 30 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris[3-(2-ethylhexoxy)propyl]azanium is sourced from PubChem (CID 173204281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).