bis(2-chloroethyl)-[4-(diethylazaniumyl)butyl]azanium dichloride

C12H28Cl4N2 — CID 19784

IUPACbis(2-chloroethyl)-[4-(diethylazaniumyl)butyl]azanium dichloride
SMILESCC[NH+](CC)CCCC[NH+](CCCl)CCCl.[Cl-].[Cl-]
InChIInChI=1S/C12H26Cl2N2.2ClH/c1-3-15(4-2)9-5-6-10-16(11-7-13)12-8-14;;/h3-12H2,1-2H3;2*1H
InChIKeyBKRXVUWBSRZMDC-UHFFFAOYSA-N
MW342.18 g/mol
LogP-5.94
Rot. Bonds11

About bis(2-chloroethyl)-[4-(diethylazaniumyl)butyl]azanium dichloride

bis(2-chloroethyl)-[4-(diethylazaniumyl)butyl]azanium dichloride (PubChem CID 19784) has the molecular formula C12H28Cl4N2 and a molecular weight of 342.18 g/mol. Its IUPAC name is bis(2-chloroethyl)-[4-(diethylazaniumyl)butyl]azanium dichloride.

Molecular Properties

Compound Namebis(2-chloroethyl)-[4-(diethylazaniumyl)butyl]azanium dichloride
PubChem CID19784
Molecular FormulaC12H28Cl4N2
Molecular Weight342.18 g/mol
Exact Mass340.10
IUPAC Namebis(2-chloroethyl)-[4-(diethylazaniumyl)butyl]azanium dichloride
SMILESCC[NH+](CC)CCCC[NH+](CCCl)CCCl.[Cl-].[Cl-]
InChIInChI=1S/C12H26Cl2N2.2ClH/c1-3-15(4-2)9-5-6-10-16(11-7-13)12-8-14;;/h3-12H2,1-2H3;2*1H
InChIKeyBKRXVUWBSRZMDC-UHFFFAOYSA-N
XLogP-5.94
TPSA8.88 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.18
LogP ≤ 5-5.94
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 bis(2-chloroethyl)-[4-(diethylazaniumyl)butyl]azanium dichloride?
The IUPAC name of bis(2-chloroethyl)-[4-(diethylazaniumyl)butyl]azanium dichloride (CID 19784) is bis(2-chloroethyl)-[4-(diethylazaniumyl)butyl]azanium dichloride.
What is the SMILES notation for bis(2-chloroethyl)-[4-(diethylazaniumyl)butyl]azanium dichloride?
The canonical SMILES for bis(2-chloroethyl)-[4-(diethylazaniumyl)butyl]azanium dichloride is CC[NH+](CC)CCCC[NH+](CCCl)CCCl.[Cl-].[Cl-].
What is the InChIKey of bis(2-chloroethyl)-[4-(diethylazaniumyl)butyl]azanium dichloride?
The InChIKey is BKRXVUWBSRZMDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26Cl2N2.2ClH/c1-3-15(4-2)9-5-6-10-16(11-7-13)12-8-14;;/h3-12H2,1-2H3;2*1H.
What are the key properties of bis(2-chloroethyl)-[4-(diethylazaniumyl)butyl]azanium dichloride?
bis(2-chloroethyl)-[4-(diethylazaniumyl)butyl]azanium dichloride has a molecular weight of 342.18 g/mol, XLogP of -5.94, 11 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-chloroethyl)-[4-(diethylazaniumyl)butyl]azanium dichloride is sourced from PubChem (CID 19784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).