2-(diethylamino)ethyl-[[2-[diethyl(methyl)azaniumyl]ethyl-ethyl-[2-(triethylazaniumyl)ethyl]azaniumyl]methyl]-ethyl-methylazanium

C27H65N5+4 — CID 59582702

IUPAC2-(diethylamino)ethyl-[[2-[diethyl(methyl)azaniumyl]ethyl-ethyl-[2-(triethylazaniumyl)ethyl]azaniumyl]methyl]-ethyl-methylazanium
SMILESCCN(CC)CC[N+](C)(CC)C[N+](CC)(CC[N+](C)(CC)CC)CC[N+](CC)(CC)CC
InChIInChI=1S/C27H65N5/c1-12-28(13-2)21-22-30(11,16-5)27-32(20-9,24-23-29(10,14-3)15-4)26-25-31(17-6,18-7)19-8/h12-27H2,1-11H3/q+4
InChIKeySDZGIRUYOASWBI-UHFFFAOYSA-N
MW459.85 g/mol
LogP3.95
Rot. Bonds20

About 2-(diethylamino)ethyl-[[2-[diethyl(methyl)azaniumyl]ethyl-ethyl-[2-(triethylazaniumyl)ethyl]azaniumyl]methyl]-ethyl-methylazanium

2-(diethylamino)ethyl-[[2-[diethyl(methyl)azaniumyl]ethyl-ethyl-[2-(triethylazaniumyl)ethyl]azaniumyl]methyl]-ethyl-methylazanium (PubChem CID 59582702) has the molecular formula C27H65N5+4 and a molecular weight of 459.85 g/mol. Its IUPAC name is 2-(diethylamino)ethyl-[[2-[diethyl(methyl)azaniumyl]ethyl-ethyl-[2-(triethylazaniumyl)ethyl]azaniumyl]methyl]-ethyl-methylazanium.

Molecular Properties

Compound Name2-(diethylamino)ethyl-[[2-[diethyl(methyl)azaniumyl]ethyl-ethyl-[2-(triethylazaniumyl)ethyl]azaniumyl]methyl]-ethyl-methylazanium
PubChem CID59582702
Molecular FormulaC27H65N5+4
Molecular Weight459.85 g/mol
Exact Mass459.52
IUPAC Name2-(diethylamino)ethyl-[[2-[diethyl(methyl)azaniumyl]ethyl-ethyl-[2-(triethylazaniumyl)ethyl]azaniumyl]methyl]-ethyl-methylazanium
SMILESCCN(CC)CC[N+](C)(CC)C[N+](CC)(CC[N+](C)(CC)CC)CC[N+](CC)(CC)CC
InChIInChI=1S/C27H65N5/c1-12-28(13-2)21-22-30(11,16-5)27-32(20-9,24-23-29(10,14-3)15-4)26-25-31(17-6,18-7)19-8/h12-27H2,1-11H3/q+4
InChIKeySDZGIRUYOASWBI-UHFFFAOYSA-N
XLogP3.95
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.85
LogP ≤ 53.95
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'}

Analyze 2-(diethylamino)ethyl-[[2-[diethyl(methyl)azaniumyl]ethyl-ethyl-[2-(triethylazaniumyl)ethyl]azaniumyl]methyl]-ethyl-methylazanium with MolForge

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Related Compounds

2-(diethylamino)ethyl-triethylazanium;dihydrochloride
CID 158165483
2-(diethylamino)ethyl-triethylazanium;methane;methanesulfonate
CID 161284822
triethyl-[2-(triethylazaniumyl)ethyl]azanium bromide
CID 54612490
6-(diethylamino)hexyl-diethyl-hexylazanium
CID 10960194
N,N-dimethylethanamine;triethyl-[2-(trimethylazaniumyl)ethyl]azanium;difluoride;hydrofluoride
CID 173385130
6-(diethylamino)hexyl-ethyl-dimethylazanium
CID 123147852
triethyl-[3-(trimethylazaniumyl)propyl]azanium dibromide
CID 169428569
dicopper;dioxidanium;bis(N,N,N',N'-tetraethylethane-1,2-diamine)
CID 4558005
2-(N-benzylanilino)ethyl-diethyl-methylazanium iodide
CID 18528258
(2R)-1-[2-(diethylamino)ethylsulfanyl]propan-2-ol
CID 106933404
N'-(2-aminoethyl)-N'-[2-(diethylamino)ethyl]ethane-1,2-diamine
CID 107912667
dibutyl-ethyl-methylazanium chloride
CID 22486999

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl-[[2-[diethyl(methyl)azaniumyl]ethyl-ethyl-[2-(triethylazaniumyl)ethyl]azaniumyl]methyl]-ethyl-methylazanium?
The IUPAC name of 2-(diethylamino)ethyl-[[2-[diethyl(methyl)azaniumyl]ethyl-ethyl-[2-(triethylazaniumyl)ethyl]azaniumyl]methyl]-ethyl-methylazanium (CID 59582702) is 2-(diethylamino)ethyl-[[2-[diethyl(methyl)azaniumyl]ethyl-ethyl-[2-(triethylazaniumyl)ethyl]azaniumyl]methyl]-ethyl-methylazanium.
What is the SMILES notation for 2-(diethylamino)ethyl-[[2-[diethyl(methyl)azaniumyl]ethyl-ethyl-[2-(triethylazaniumyl)ethyl]azaniumyl]methyl]-ethyl-methylazanium?
The canonical SMILES for 2-(diethylamino)ethyl-[[2-[diethyl(methyl)azaniumyl]ethyl-ethyl-[2-(triethylazaniumyl)ethyl]azaniumyl]methyl]-ethyl-methylazanium is CCN(CC)CC[N+](C)(CC)C[N+](CC)(CC[N+](C)(CC)CC)CC[N+](CC)(CC)CC.
What is the InChIKey of 2-(diethylamino)ethyl-[[2-[diethyl(methyl)azaniumyl]ethyl-ethyl-[2-(triethylazaniumyl)ethyl]azaniumyl]methyl]-ethyl-methylazanium?
The InChIKey is SDZGIRUYOASWBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H65N5/c1-12-28(13-2)21-22-30(11,16-5)27-32(20-9,24-23-29(10,14-3)15-4)26-25-31(17-6,18-7)19-8/h12-27H2,1-11H3/q+4.
What are the key properties of 2-(diethylamino)ethyl-[[2-[diethyl(methyl)azaniumyl]ethyl-ethyl-[2-(triethylazaniumyl)ethyl]azaniumyl]methyl]-ethyl-methylazanium?
2-(diethylamino)ethyl-[[2-[diethyl(methyl)azaniumyl]ethyl-ethyl-[2-(triethylazaniumyl)ethyl]azaniumyl]methyl]-ethyl-methylazanium has a molecular weight of 459.85 g/mol, XLogP of 3.95, 20 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)ethyl-[[2-[diethyl(methyl)azaniumyl]ethyl-ethyl-[2-(triethylazaniumyl)ethyl]azaniumyl]methyl]-ethyl-methylazanium is sourced from PubChem (CID 59582702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).