4,4-bis(2-propoxyethoxy)butyl-dimethyl-(2-methylbutyl)azanium

C21H46NO4+ — CID 59411742

IUPAC4,4-bis(2-propoxyethoxy)butyl-dimethyl-(2-methylbutyl)azanium
SMILESCCCOCCOC(CCC[N+](C)(C)CC(C)CC)OCCOCCC
InChIInChI=1S/C21H46NO4/c1-7-13-23-15-17-25-21(26-18-16-24-14-8-2)11-10-12-22(5,6)19-20(4)9-3/h20-21H,7-19H2,1-6H3/q+1
InChIKeyMOEHDFLFYUPPMB-UHFFFAOYSA-N
MW376.60 g/mol
LogP4.10
Rot. Bonds19

About 4,4-bis(2-propoxyethoxy)butyl-dimethyl-(2-methylbutyl)azanium

4,4-bis(2-propoxyethoxy)butyl-dimethyl-(2-methylbutyl)azanium (PubChem CID 59411742) has the molecular formula C21H46NO4+ and a molecular weight of 376.60 g/mol. Its IUPAC name is 4,4-bis(2-propoxyethoxy)butyl-dimethyl-(2-methylbutyl)azanium.

Molecular Properties

Compound Name4,4-bis(2-propoxyethoxy)butyl-dimethyl-(2-methylbutyl)azanium
PubChem CID59411742
Molecular FormulaC21H46NO4+
Molecular Weight376.60 g/mol
Exact Mass376.34
IUPAC Name4,4-bis(2-propoxyethoxy)butyl-dimethyl-(2-methylbutyl)azanium
SMILESCCCOCCOC(CCC[N+](C)(C)CC(C)CC)OCCOCCC
InChIInChI=1S/C21H46NO4/c1-7-13-23-15-17-25-21(26-18-16-24-14-8-2)11-10-12-22(5,6)19-20(4)9-3/h20-21H,7-19H2,1-6H3/q+1
InChIKeyMOEHDFLFYUPPMB-UHFFFAOYSA-N
XLogP4.10
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.60
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

butyl-dimethyl-(2-methylbutyl)azanium
CID 88981039
2-[2-(2-propan-2-yloxyethoxy)ethoxy]propane;1-[2-(2-propoxyethoxy)ethoxy]propane
CID 162194347
1-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethoxy]propane
CID 130291288
3-methyl-1-propoxypentane
CID 123388243
hexadecyl-[3-[2-[2-[3-[hexadecyl(dimethyl)azaniumyl]-2-hydroxypropoxy]ethoxy]ethoxy]-2-hydroxypropyl]-dimethylazanium
CID 175685678
5-(2-propoxyethoxy)pentan-2-ol
CID 63686964
hexadecyl-[3-[2-[3-[hexadecyl(dimethyl)azaniumyl]-2-hydroxypropoxy]ethoxy]-2-hydroxypropyl]-dimethylazanium
CID 175685376
6,6-bis[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]hexyl-[2,3-bis[(Z)-octadec-9-enoxy]propyl]-dimethylazanium
CID 59411751
dimethyl-(2-methylbutyl)-(2-methylheptyl)azanium
CID 123829284
6,6-bis[2-(2-hydroxyethoxy)ethoxy]hexyl-[2,3-bis[(Z)-octadec-9-enoxy]propyl]-dimethylazanium chloride
CID 87466456
dodecyl-[3-[2-[3-[dodecyl(dimethyl)azaniumyl]-2-hydroxypropoxy]ethoxy]-2-hydroxypropyl]-dimethylazanium dibromide
CID 175684984
dimethyl-[2-(2-propoxyethoxy)ethyl]-[3-(trimethylazaniumyl)propyl]azanium
CID 118952324

Frequently Asked Questions

What is the IUPAC name of 4,4-bis(2-propoxyethoxy)butyl-dimethyl-(2-methylbutyl)azanium?
The IUPAC name of 4,4-bis(2-propoxyethoxy)butyl-dimethyl-(2-methylbutyl)azanium (CID 59411742) is 4,4-bis(2-propoxyethoxy)butyl-dimethyl-(2-methylbutyl)azanium.
What is the SMILES notation for 4,4-bis(2-propoxyethoxy)butyl-dimethyl-(2-methylbutyl)azanium?
The canonical SMILES for 4,4-bis(2-propoxyethoxy)butyl-dimethyl-(2-methylbutyl)azanium is CCCOCCOC(CCC[N+](C)(C)CC(C)CC)OCCOCCC.
What is the InChIKey of 4,4-bis(2-propoxyethoxy)butyl-dimethyl-(2-methylbutyl)azanium?
The InChIKey is MOEHDFLFYUPPMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H46NO4/c1-7-13-23-15-17-25-21(26-18-16-24-14-8-2)11-10-12-22(5,6)19-20(4)9-3/h20-21H,7-19H2,1-6H3/q+1.
What are the key properties of 4,4-bis(2-propoxyethoxy)butyl-dimethyl-(2-methylbutyl)azanium?
4,4-bis(2-propoxyethoxy)butyl-dimethyl-(2-methylbutyl)azanium has a molecular weight of 376.60 g/mol, XLogP of 4.10, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(2-propoxyethoxy)butyl-dimethyl-(2-methylbutyl)azanium is sourced from PubChem (CID 59411742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).