bis(2-chloroethyl)azanium chloride

C4H10Cl3N — CID 13186

IUPACbis(2-chloroethyl)azanium chloride
SMILESClCC[NH2+]CCCl.[Cl-]
InChIInChI=1S/C4H9Cl2N.ClH/c5-1-3-7-4-2-6;/h7H,1-4H2;1H
InChIKeyYMDZDFSUDFLGMX-UHFFFAOYSA-N
MW178.49 g/mol
LogP-2.97
Rot. Bonds4

About bis(2-chloroethyl)azanium chloride

bis(2-chloroethyl)azanium chloride (PubChem CID 13186) has the molecular formula C4H10Cl3N and a molecular weight of 178.49 g/mol. Its IUPAC name is bis(2-chloroethyl)azanium chloride.

Molecular Properties

Compound Namebis(2-chloroethyl)azanium chloride
PubChem CID13186
Molecular FormulaC4H10Cl3N
Molecular Weight178.49 g/mol
Exact Mass176.99
IUPAC Namebis(2-chloroethyl)azanium chloride
SMILESClCC[NH2+]CCCl.[Cl-]
InChIInChI=1S/C4H9Cl2N.ClH/c5-1-3-7-4-2-6;/h7H,1-4H2;1H
InChIKeyYMDZDFSUDFLGMX-UHFFFAOYSA-N
XLogP-2.97
TPSA16.61 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.49
LogP ≤ 5-2.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(2-chloroethyl)azanium chloride?
The IUPAC name of bis(2-chloroethyl)azanium chloride (CID 13186) is bis(2-chloroethyl)azanium chloride.
What is the SMILES notation for bis(2-chloroethyl)azanium chloride?
The canonical SMILES for bis(2-chloroethyl)azanium chloride is ClCC[NH2+]CCCl.[Cl-].
What is the InChIKey of bis(2-chloroethyl)azanium chloride?
The InChIKey is YMDZDFSUDFLGMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9Cl2N.ClH/c5-1-3-7-4-2-6;/h7H,1-4H2;1H.
What are the key properties of bis(2-chloroethyl)azanium chloride?
bis(2-chloroethyl)azanium chloride has a molecular weight of 178.49 g/mol, XLogP of -2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-chloroethyl)azanium chloride is sourced from PubChem (CID 13186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).