2-hydroxyethyl(trioctyl)azanium;tributyl(2-hydroxypropyl)azanium

C41H90N2O2+2 — CID 87894734

IUPAC2-hydroxyethyl(trioctyl)azanium;tributyl(2-hydroxypropyl)azanium
SMILESCCCCCCCC[N+](CCO)(CCCCCCCC)CCCCCCCC.CCCC[N+](CCCC)(CCCC)CC(C)O
InChIInChI=1S/C26H56NO.C15H34NO/c1-4-7-10-13-16-19-22-27(25-26-28,23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3;1-5-8-11-16(12-9-6-2,13-10-7-3)14-15(4)17/h28H,4-26H2,1-3H3;15,17H,5-14H2,1-4H3/q2*+1
InChIKeyXXCPWHYNCRRGGU-UHFFFAOYSA-N
MW643.18 g/mol
LogP11.46
Rot. Bonds34

About 2-hydroxyethyl(trioctyl)azanium;tributyl(2-hydroxypropyl)azanium

2-hydroxyethyl(trioctyl)azanium;tributyl(2-hydroxypropyl)azanium (PubChem CID 87894734) has the molecular formula C41H90N2O2+2 and a molecular weight of 643.18 g/mol. Its IUPAC name is 2-hydroxyethyl(trioctyl)azanium;tributyl(2-hydroxypropyl)azanium.

Molecular Properties

Compound Name2-hydroxyethyl(trioctyl)azanium;tributyl(2-hydroxypropyl)azanium
PubChem CID87894734
Molecular FormulaC41H90N2O2+2
Molecular Weight643.18 g/mol
Exact Mass642.70
IUPAC Name2-hydroxyethyl(trioctyl)azanium;tributyl(2-hydroxypropyl)azanium
SMILESCCCCCCCC[N+](CCO)(CCCCCCCC)CCCCCCCC.CCCC[N+](CCCC)(CCCC)CC(C)O
InChIInChI=1S/C26H56NO.C15H34NO/c1-4-7-10-13-16-19-22-27(25-26-28,23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3;1-5-8-11-16(12-9-6-2,13-10-7-3)14-15(4)17/h28H,4-26H2,1-3H3;15,17H,5-14H2,1-4H3/q2*+1
InChIKeyXXCPWHYNCRRGGU-UHFFFAOYSA-N
XLogP11.46
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds34
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.18
LogP ≤ 511.46
H-Bond Donors ≤ 52
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

dibutyl-hexyl-(2-hydroxyethyl)azanium
CID 139954818
dodecyl-bis(2-hydroxyethyl)-octylazanium
CID 23220556
hexyl-(2-hydroxyethyl)-dipentylazanium iodide
CID 139955217
tris(2-hydroxyethyl)-nonylazanium bromide
CID 175684736
2-hydroxyethyl(trioctyl)azanium chloride
CID 19925949
decyl-tris(2-hydroxyethyl)azanium chloride
CID 14854094
tridodecyl(2-hydroxyethyl)azanium chloride
CID 19925946
tridodecyl(2-hydroxyethyl)azanium bromide
CID 19925944
dodecyl-[8-[dodecyl-bis(2-hydroxyethyl)azaniumyl]octyl]-bis(2-hydroxyethyl)azanium dibromide
CID 175685284
didecyl-bis(2-hydroxyethyl)azanium hydroxide
CID 118483057
trihexyl(2-hydroxyethyl)azanium iodide
CID 89439534
diethyl-hexyl-(2-hydroxyethyl)azanium
CID 21128768

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl(trioctyl)azanium;tributyl(2-hydroxypropyl)azanium?
The IUPAC name of 2-hydroxyethyl(trioctyl)azanium;tributyl(2-hydroxypropyl)azanium (CID 87894734) is 2-hydroxyethyl(trioctyl)azanium;tributyl(2-hydroxypropyl)azanium.
What is the SMILES notation for 2-hydroxyethyl(trioctyl)azanium;tributyl(2-hydroxypropyl)azanium?
The canonical SMILES for 2-hydroxyethyl(trioctyl)azanium;tributyl(2-hydroxypropyl)azanium is CCCCCCCC[N+](CCO)(CCCCCCCC)CCCCCCCC.CCCC[N+](CCCC)(CCCC)CC(C)O.
What is the InChIKey of 2-hydroxyethyl(trioctyl)azanium;tributyl(2-hydroxypropyl)azanium?
The InChIKey is XXCPWHYNCRRGGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H56NO.C15H34NO/c1-4-7-10-13-16-19-22-27(25-26-28,23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3;1-5-8-11-16(12-9-6-2,13-10-7-3)14-15(4)17/h28H,4-26H2,1-3H3;15,17H,5-14H2,1-4H3/q2*+1.
What are the key properties of 2-hydroxyethyl(trioctyl)azanium;tributyl(2-hydroxypropyl)azanium?
2-hydroxyethyl(trioctyl)azanium;tributyl(2-hydroxypropyl)azanium has a molecular weight of 643.18 g/mol, XLogP of 11.46, 34 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl(trioctyl)azanium;tributyl(2-hydroxypropyl)azanium is sourced from PubChem (CID 87894734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).