tripropyl-[1-[1-(tripropylazaniumyl)ethoxy]ethyl]azanium

C22H50N2O+2 — CID 22114471

IUPACtripropyl-[1-[1-(tripropylazaniumyl)ethoxy]ethyl]azanium
SMILESCCC[N+](CCC)(CCC)C(C)OC(C)[N+](CCC)(CCC)CCC
InChIInChI=1S/C22H50N2O/c1-9-15-23(16-10-2,17-11-3)21(7)25-22(8)24(18-12-4,19-13-5)20-14-6/h21-22H,9-20H2,1-8H3/q+2
InChIKeyXQAUPFOSSJIHOB-UHFFFAOYSA-N
MW358.66 g/mol
LogP5.79
Rot. Bonds16

About tripropyl-[1-[1-(tripropylazaniumyl)ethoxy]ethyl]azanium

tripropyl-[1-[1-(tripropylazaniumyl)ethoxy]ethyl]azanium (PubChem CID 22114471) has the molecular formula C22H50N2O+2 and a molecular weight of 358.66 g/mol. Its IUPAC name is tripropyl-[1-[1-(tripropylazaniumyl)ethoxy]ethyl]azanium.

Molecular Properties

Compound Nametripropyl-[1-[1-(tripropylazaniumyl)ethoxy]ethyl]azanium
PubChem CID22114471
Molecular FormulaC22H50N2O+2
Molecular Weight358.66 g/mol
Exact Mass358.39
IUPAC Nametripropyl-[1-[1-(tripropylazaniumyl)ethoxy]ethyl]azanium
SMILESCCC[N+](CCC)(CCC)C(C)OC(C)[N+](CCC)(CCC)CCC
InChIInChI=1S/C22H50N2O/c1-9-15-23(16-10-2,17-11-3)21(7)25-22(8)24(18-12-4,19-13-5)20-14-6/h21-22H,9-20H2,1-8H3/q+2
InChIKeyXQAUPFOSSJIHOB-UHFFFAOYSA-N
XLogP5.79
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.66
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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

CID 45802
CID 45802
CID 45817
CID 45817
CID 46893
CID 46893
CID 46895
CID 46895
CID 46897
CID 46897
CID 21932593
CID 21932593
CID 46898
CID 46898
CID 46904
CID 46904
CID 45732
CID 45732
CID 45734
CID 45734
CID 45803
CID 45803
CID 45818
CID 45818

Frequently Asked Questions

What is the IUPAC name of tripropyl-[1-[1-(tripropylazaniumyl)ethoxy]ethyl]azanium?
The IUPAC name of tripropyl-[1-[1-(tripropylazaniumyl)ethoxy]ethyl]azanium (CID 22114471) is tripropyl-[1-[1-(tripropylazaniumyl)ethoxy]ethyl]azanium.
What is the SMILES notation for tripropyl-[1-[1-(tripropylazaniumyl)ethoxy]ethyl]azanium?
The canonical SMILES for tripropyl-[1-[1-(tripropylazaniumyl)ethoxy]ethyl]azanium is CCC[N+](CCC)(CCC)C(C)OC(C)[N+](CCC)(CCC)CCC.
What is the InChIKey of tripropyl-[1-[1-(tripropylazaniumyl)ethoxy]ethyl]azanium?
The InChIKey is XQAUPFOSSJIHOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H50N2O/c1-9-15-23(16-10-2,17-11-3)21(7)25-22(8)24(18-12-4,19-13-5)20-14-6/h21-22H,9-20H2,1-8H3/q+2.
What are the key properties of tripropyl-[1-[1-(tripropylazaniumyl)ethoxy]ethyl]azanium?
tripropyl-[1-[1-(tripropylazaniumyl)ethoxy]ethyl]azanium has a molecular weight of 358.66 g/mol, XLogP of 5.79, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tripropyl-[1-[1-(tripropylazaniumyl)ethoxy]ethyl]azanium is sourced from PubChem (CID 22114471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).