(2-amino-2-chloroethyl)-trimethylazanium;hydrochloride

C5H15Cl2N2+ — CID 87300214

IUPAC(2-amino-2-chloroethyl)-trimethylazanium;hydrochloride
SMILESC[N+](C)(C)CC(N)Cl.Cl
InChIInChI=1S/C5H14ClN2.ClH/c1-8(2,3)4-5(6)7;/h5H,4,7H2,1-3H3;1H/q+1;
InChIKeyZPYRINQMECEVGQ-UHFFFAOYSA-N
MW174.09 g/mol
LogP0.64
Rot. Bonds2

About (2-amino-2-chloroethyl)-trimethylazanium;hydrochloride

(2-amino-2-chloroethyl)-trimethylazanium;hydrochloride (PubChem CID 87300214) has the molecular formula C5H15Cl2N2+ and a molecular weight of 174.09 g/mol. Its IUPAC name is (2-amino-2-chloroethyl)-trimethylazanium;hydrochloride.

Molecular Properties

Compound Name(2-amino-2-chloroethyl)-trimethylazanium;hydrochloride
PubChem CID87300214
Molecular FormulaC5H15Cl2N2+
Molecular Weight174.09 g/mol
Exact Mass173.06
IUPAC Name(2-amino-2-chloroethyl)-trimethylazanium;hydrochloride
SMILESC[N+](C)(C)CC(N)Cl.Cl
InChIInChI=1S/C5H14ClN2.ClH/c1-8(2,3)4-5(6)7;/h5H,4,7H2,1-3H3;1H/q+1;
InChIKeyZPYRINQMECEVGQ-UHFFFAOYSA-N
XLogP0.64
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.09
LogP ≤ 50.64
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)-trimethylazanium;hydrochloride?
The IUPAC name of (2-amino-2-chloroethyl)-trimethylazanium;hydrochloride (CID 87300214) is (2-amino-2-chloroethyl)-trimethylazanium;hydrochloride.
What is the SMILES notation for (2-amino-2-chloroethyl)-trimethylazanium;hydrochloride?
The canonical SMILES for (2-amino-2-chloroethyl)-trimethylazanium;hydrochloride is C[N+](C)(C)CC(N)Cl.Cl.
What is the InChIKey of (2-amino-2-chloroethyl)-trimethylazanium;hydrochloride?
The InChIKey is ZPYRINQMECEVGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H14ClN2.ClH/c1-8(2,3)4-5(6)7;/h5H,4,7H2,1-3H3;1H/q+1;.
What are the key properties of (2-amino-2-chloroethyl)-trimethylazanium;hydrochloride?
(2-amino-2-chloroethyl)-trimethylazanium;hydrochloride has a molecular weight of 174.09 g/mol, XLogP of 0.64, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-chloroethyl)-trimethylazanium;hydrochloride is sourced from PubChem (CID 87300214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).