4-hydroxybutyl-[2-[2-[2-[4-hydroxybutyl(dimethyl)azaniumyl]ethoxy]ethoxy]ethyl]-dimethylazanium

C18H42N2O4+2 — CID 153362918

IUPAC4-hydroxybutyl-[2-[2-[2-[4-hydroxybutyl(dimethyl)azaniumyl]ethoxy]ethoxy]ethyl]-dimethylazanium
SMILESC[N+](C)(CCCCO)CCOCCOCC[N+](C)(C)CCCCO
InChIInChI=1S/C18H42N2O4/c1-19(2,9-5-7-13-21)11-15-23-17-18-24-16-12-20(3,4)10-6-8-14-22/h21-22H,5-18H2,1-4H3/q+2
InChIKeyCLXNPKUHDVOCMH-UHFFFAOYSA-N
MW350.54 g/mol
LogP0.72
Rot. Bonds17

About 4-hydroxybutyl-[2-[2-[2-[4-hydroxybutyl(dimethyl)azaniumyl]ethoxy]ethoxy]ethyl]-dimethylazanium

4-hydroxybutyl-[2-[2-[2-[4-hydroxybutyl(dimethyl)azaniumyl]ethoxy]ethoxy]ethyl]-dimethylazanium (PubChem CID 153362918) has the molecular formula C18H42N2O4+2 and a molecular weight of 350.54 g/mol. Its IUPAC name is 4-hydroxybutyl-[2-[2-[2-[4-hydroxybutyl(dimethyl)azaniumyl]ethoxy]ethoxy]ethyl]-dimethylazanium.

Molecular Properties

Compound Name4-hydroxybutyl-[2-[2-[2-[4-hydroxybutyl(dimethyl)azaniumyl]ethoxy]ethoxy]ethyl]-dimethylazanium
PubChem CID153362918
Molecular FormulaC18H42N2O4+2
Molecular Weight350.54 g/mol
Exact Mass350.31
IUPAC Name4-hydroxybutyl-[2-[2-[2-[4-hydroxybutyl(dimethyl)azaniumyl]ethoxy]ethoxy]ethyl]-dimethylazanium
SMILESC[N+](C)(CCCCO)CCOCCOCC[N+](C)(C)CCCCO
InChIInChI=1S/C18H42N2O4/c1-19(2,9-5-7-13-21)11-15-23-17-18-24-16-12-20(3,4)10-6-8-14-22/h21-22H,5-18H2,1-4H3/q+2
InChIKeyCLXNPKUHDVOCMH-UHFFFAOYSA-N
XLogP0.72
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.54
LogP ≤ 50.72
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

3-hydroxypropyl-[2-[2-[2-[3-hydroxypropyl(dimethyl)azaniumyl]ethoxy]ethoxy]ethyl]-dimethylazanium
CID 132605784
2-(2-hydroxyethoxy)ethyl-dimethyl-octadecylazanium
CID 5193628
6-hydroxyhexyl-[3-[6-hydroxyhexyl(dimethyl)azaniumyl]propyl]-dimethylazanium
CID 100915764
3-hydroxypropyl-[6-[3-hydroxypropyl(dimethyl)azaniumyl]hexyl]-dimethylazanium dibromide
CID 24833340
21-hydroxyhenicosyl-dimethyl-octadecylazanium
CID 159508846
16-hydroxyhexadecyl-dimethyl-octadecylazanium
CID 88609359
docosyl-(16-hydroxyhexadecyl)-dimethylazanium
CID 141314234
bis[2-(2-ethoxyethoxy)ethyl]-dimethylazanium
CID 87738148
decyl-(6-hydroxyhexyl)-dimethylazanium chloride
CID 167454737
2-[2-(2-chloroethoxy)ethoxy]ethyl-decyl-dimethylazanium
CID 5176685
dimethyl-[2-(2-propoxyethoxy)ethyl]-[3-(trimethylazaniumyl)propyl]azanium
CID 118952324
N,N-dimethyloctan-1-amine;2-(2-hydroxyethoxy)ethyl-dimethyl-octylazanium;chloride
CID 87730340

Frequently Asked Questions

What is the IUPAC name of 4-hydroxybutyl-[2-[2-[2-[4-hydroxybutyl(dimethyl)azaniumyl]ethoxy]ethoxy]ethyl]-dimethylazanium?
The IUPAC name of 4-hydroxybutyl-[2-[2-[2-[4-hydroxybutyl(dimethyl)azaniumyl]ethoxy]ethoxy]ethyl]-dimethylazanium (CID 153362918) is 4-hydroxybutyl-[2-[2-[2-[4-hydroxybutyl(dimethyl)azaniumyl]ethoxy]ethoxy]ethyl]-dimethylazanium.
What is the SMILES notation for 4-hydroxybutyl-[2-[2-[2-[4-hydroxybutyl(dimethyl)azaniumyl]ethoxy]ethoxy]ethyl]-dimethylazanium?
The canonical SMILES for 4-hydroxybutyl-[2-[2-[2-[4-hydroxybutyl(dimethyl)azaniumyl]ethoxy]ethoxy]ethyl]-dimethylazanium is C[N+](C)(CCCCO)CCOCCOCC[N+](C)(C)CCCCO.
What is the InChIKey of 4-hydroxybutyl-[2-[2-[2-[4-hydroxybutyl(dimethyl)azaniumyl]ethoxy]ethoxy]ethyl]-dimethylazanium?
The InChIKey is CLXNPKUHDVOCMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H42N2O4/c1-19(2,9-5-7-13-21)11-15-23-17-18-24-16-12-20(3,4)10-6-8-14-22/h21-22H,5-18H2,1-4H3/q+2.
What are the key properties of 4-hydroxybutyl-[2-[2-[2-[4-hydroxybutyl(dimethyl)azaniumyl]ethoxy]ethoxy]ethyl]-dimethylazanium?
4-hydroxybutyl-[2-[2-[2-[4-hydroxybutyl(dimethyl)azaniumyl]ethoxy]ethoxy]ethyl]-dimethylazanium has a molecular weight of 350.54 g/mol, XLogP of 0.72, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxybutyl-[2-[2-[2-[4-hydroxybutyl(dimethyl)azaniumyl]ethoxy]ethoxy]ethyl]-dimethylazanium is sourced from PubChem (CID 153362918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).