2-(diethylamino)ethyl-triethylazanium;dihydrochloride

C12H31Cl2N2+ — CID 158165483

IUPAC2-(diethylamino)ethyl-triethylazanium;dihydrochloride
SMILESCCN(CC)CC[N+](CC)(CC)CC.Cl.Cl
InChIInChI=1S/C12H29N2.2ClH/c1-6-13(7-2)11-12-14(8-3,9-4)10-5;;/h6-12H2,1-5H3;2*1H/q+1;;
InChIKeyJDWUEYQNJMMRQM-UHFFFAOYSA-N
MW274.30 g/mol
LogP3.05
Rot. Bonds8

About 2-(diethylamino)ethyl-triethylazanium;dihydrochloride

2-(diethylamino)ethyl-triethylazanium;dihydrochloride (PubChem CID 158165483) has the molecular formula C12H31Cl2N2+ and a molecular weight of 274.30 g/mol. Its IUPAC name is 2-(diethylamino)ethyl-triethylazanium;dihydrochloride.

Molecular Properties

Compound Name2-(diethylamino)ethyl-triethylazanium;dihydrochloride
PubChem CID158165483
Molecular FormulaC12H31Cl2N2+
Molecular Weight274.30 g/mol
Exact Mass273.19
IUPAC Name2-(diethylamino)ethyl-triethylazanium;dihydrochloride
SMILESCCN(CC)CC[N+](CC)(CC)CC.Cl.Cl
InChIInChI=1S/C12H29N2.2ClH/c1-6-13(7-2)11-12-14(8-3,9-4)10-5;;/h6-12H2,1-5H3;2*1H/q+1;;
InChIKeyJDWUEYQNJMMRQM-UHFFFAOYSA-N
XLogP3.05
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.30
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl-triethylazanium;dihydrochloride?
The IUPAC name of 2-(diethylamino)ethyl-triethylazanium;dihydrochloride (CID 158165483) is 2-(diethylamino)ethyl-triethylazanium;dihydrochloride.
What is the SMILES notation for 2-(diethylamino)ethyl-triethylazanium;dihydrochloride?
The canonical SMILES for 2-(diethylamino)ethyl-triethylazanium;dihydrochloride is CCN(CC)CC[N+](CC)(CC)CC.Cl.Cl.
What is the InChIKey of 2-(diethylamino)ethyl-triethylazanium;dihydrochloride?
The InChIKey is JDWUEYQNJMMRQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H29N2.2ClH/c1-6-13(7-2)11-12-14(8-3,9-4)10-5;;/h6-12H2,1-5H3;2*1H/q+1;;.
What are the key properties of 2-(diethylamino)ethyl-triethylazanium;dihydrochloride?
2-(diethylamino)ethyl-triethylazanium;dihydrochloride has a molecular weight of 274.30 g/mol, XLogP of 3.05, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)ethyl-triethylazanium;dihydrochloride is sourced from PubChem (CID 158165483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).