2-azaniumylethyl(2-chloroethyl)azanium dichloride

C4H13Cl3N2 — CID 21790

IUPAC2-azaniumylethyl(2-chloroethyl)azanium dichloride
SMILES[Cl-].[Cl-].[NH3+]CC[NH2+]CCCl
InChIInChI=1S/C4H11ClN2.2ClH/c5-1-3-7-4-2-6;;/h7H,1-4,6H2;2*1H
InChIKeyJDPIDCFDBIGWSB-UHFFFAOYSA-N
MW195.52 g/mol
LogP-7.96
Rot. Bonds4

About 2-azaniumylethyl(2-chloroethyl)azanium dichloride

2-azaniumylethyl(2-chloroethyl)azanium dichloride (PubChem CID 21790) has the molecular formula C4H13Cl3N2 and a molecular weight of 195.52 g/mol. Its IUPAC name is 2-azaniumylethyl(2-chloroethyl)azanium dichloride.

Molecular Properties

Compound Name2-azaniumylethyl(2-chloroethyl)azanium dichloride
PubChem CID21790
Molecular FormulaC4H13Cl3N2
Molecular Weight195.52 g/mol
Exact Mass194.01
IUPAC Name2-azaniumylethyl(2-chloroethyl)azanium dichloride
SMILES[Cl-].[Cl-].[NH3+]CC[NH2+]CCCl
InChIInChI=1S/C4H11ClN2.2ClH/c5-1-3-7-4-2-6;;/h7H,1-4,6H2;2*1H
InChIKeyJDPIDCFDBIGWSB-UHFFFAOYSA-N
XLogP-7.96
TPSA44.25 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.52
LogP ≤ 5-7.96
H-Bond Donors ≤ 52
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 2-azaniumylethyl(2-chloroethyl)azanium dichloride?
The IUPAC name of 2-azaniumylethyl(2-chloroethyl)azanium dichloride (CID 21790) is 2-azaniumylethyl(2-chloroethyl)azanium dichloride.
What is the SMILES notation for 2-azaniumylethyl(2-chloroethyl)azanium dichloride?
The canonical SMILES for 2-azaniumylethyl(2-chloroethyl)azanium dichloride is [Cl-].[Cl-].[NH3+]CC[NH2+]CCCl.
What is the InChIKey of 2-azaniumylethyl(2-chloroethyl)azanium dichloride?
The InChIKey is JDPIDCFDBIGWSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11ClN2.2ClH/c5-1-3-7-4-2-6;;/h7H,1-4,6H2;2*1H.
What are the key properties of 2-azaniumylethyl(2-chloroethyl)azanium dichloride?
2-azaniumylethyl(2-chloroethyl)azanium dichloride has a molecular weight of 195.52 g/mol, XLogP of -7.96, 4 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azaniumylethyl(2-chloroethyl)azanium dichloride is sourced from PubChem (CID 21790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).