(2-amino-2-chloroethyl)-triethylazanium

C8H20ClN2+ — CID 57223153

IUPAC(2-amino-2-chloroethyl)-triethylazanium
SMILESCC[N+](CC)(CC)CC(N)Cl
InChIInChI=1S/C8H20ClN2/c1-4-11(5-2,6-3)7-8(9)10/h8H,4-7,10H2,1-3H3/q+1
InChIKeyXLMILHVSVSPWGP-UHFFFAOYSA-N
MW179.72 g/mol
LogP1.39
Rot. Bonds5

About (2-amino-2-chloroethyl)-triethylazanium

(2-amino-2-chloroethyl)-triethylazanium (PubChem CID 57223153) has the molecular formula C8H20ClN2+ and a molecular weight of 179.72 g/mol. Its IUPAC name is (2-amino-2-chloroethyl)-triethylazanium.

Molecular Properties

Compound Name(2-amino-2-chloroethyl)-triethylazanium
PubChem CID57223153
Molecular FormulaC8H20ClN2+
Molecular Weight179.72 g/mol
Exact Mass179.13
IUPAC Name(2-amino-2-chloroethyl)-triethylazanium
SMILESCC[N+](CC)(CC)CC(N)Cl
InChIInChI=1S/C8H20ClN2/c1-4-11(5-2,6-3)7-8(9)10/h8H,4-7,10H2,1-3H3/q+1
InChIKeyXLMILHVSVSPWGP-UHFFFAOYSA-N
XLogP1.39
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.72
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-amino-2-chloroethyl)-triethylazanium?
The IUPAC name of (2-amino-2-chloroethyl)-triethylazanium (CID 57223153) is (2-amino-2-chloroethyl)-triethylazanium.
What is the SMILES notation for (2-amino-2-chloroethyl)-triethylazanium?
The canonical SMILES for (2-amino-2-chloroethyl)-triethylazanium is CC[N+](CC)(CC)CC(N)Cl.
What is the InChIKey of (2-amino-2-chloroethyl)-triethylazanium?
The InChIKey is XLMILHVSVSPWGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H20ClN2/c1-4-11(5-2,6-3)7-8(9)10/h8H,4-7,10H2,1-3H3/q+1.
What are the key properties of (2-amino-2-chloroethyl)-triethylazanium?
(2-amino-2-chloroethyl)-triethylazanium has a molecular weight of 179.72 g/mol, XLogP of 1.39, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-chloroethyl)-triethylazanium is sourced from PubChem (CID 57223153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).