dibutyl(2-chloroethyl)azanium chloride

C10H23Cl2N — CID 57350053

IUPACdibutyl(2-chloroethyl)azanium chloride
SMILESCCCC[NH+](CCCl)CCCC.[Cl-]
InChIInChI=1S/C10H22ClN.ClH/c1-3-5-8-12(10-7-11)9-6-4-2;/h3-10H2,1-2H3;1H
InChIKeyOWFDMTIOBATGBR-UHFFFAOYSA-N
MW228.21 g/mol
LogP-1.29
Rot. Bonds8

About dibutyl(2-chloroethyl)azanium chloride

dibutyl(2-chloroethyl)azanium chloride (PubChem CID 57350053) has the molecular formula C10H23Cl2N and a molecular weight of 228.21 g/mol. Its IUPAC name is dibutyl(2-chloroethyl)azanium chloride.

Molecular Properties

Compound Namedibutyl(2-chloroethyl)azanium chloride
PubChem CID57350053
Molecular FormulaC10H23Cl2N
Molecular Weight228.21 g/mol
Exact Mass227.12
IUPAC Namedibutyl(2-chloroethyl)azanium chloride
SMILESCCCC[NH+](CCCl)CCCC.[Cl-]
InChIInChI=1S/C10H22ClN.ClH/c1-3-5-8-12(10-7-11)9-6-4-2;/h3-10H2,1-2H3;1H
InChIKeyOWFDMTIOBATGBR-UHFFFAOYSA-N
XLogP-1.29
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.21
LogP ≤ 5-1.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dibutyl(2-chloroethyl)azanium chloride?
The IUPAC name of dibutyl(2-chloroethyl)azanium chloride (CID 57350053) is dibutyl(2-chloroethyl)azanium chloride.
What is the SMILES notation for dibutyl(2-chloroethyl)azanium chloride?
The canonical SMILES for dibutyl(2-chloroethyl)azanium chloride is CCCC[NH+](CCCl)CCCC.[Cl-].
What is the InChIKey of dibutyl(2-chloroethyl)azanium chloride?
The InChIKey is OWFDMTIOBATGBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22ClN.ClH/c1-3-5-8-12(10-7-11)9-6-4-2;/h3-10H2,1-2H3;1H.
What are the key properties of dibutyl(2-chloroethyl)azanium chloride?
dibutyl(2-chloroethyl)azanium chloride has a molecular weight of 228.21 g/mol, XLogP of -1.29, 8 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl(2-chloroethyl)azanium chloride is sourced from PubChem (CID 57350053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).