bis(2-chloroethyl)-ethyl-hexadecylazanium chloride

C22H46Cl3N — CID 19826511

IUPACbis(2-chloroethyl)-ethyl-hexadecylazanium chloride
SMILESCCCCCCCCCCCCCCCC[N+](CC)(CCCl)CCCl.[Cl-]
InChIInChI=1S/C22H46Cl2N.ClH/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-20-25(4-2,21-18-23)22-19-24;/h3-22H2,1-2H3;1H/q+1;/p-1
InChIKeyDXZXREVTLYAMCZ-UHFFFAOYSA-M
MW430.98 g/mol
LogP4.79
Rot. Bonds20

About bis(2-chloroethyl)-ethyl-hexadecylazanium chloride

bis(2-chloroethyl)-ethyl-hexadecylazanium chloride (PubChem CID 19826511) has the molecular formula C22H46Cl3N and a molecular weight of 430.98 g/mol. Its IUPAC name is bis(2-chloroethyl)-ethyl-hexadecylazanium chloride.

Molecular Properties

Compound Namebis(2-chloroethyl)-ethyl-hexadecylazanium chloride
PubChem CID19826511
Molecular FormulaC22H46Cl3N
Molecular Weight430.98 g/mol
Exact Mass429.27
IUPAC Namebis(2-chloroethyl)-ethyl-hexadecylazanium chloride
SMILESCCCCCCCCCCCCCCCC[N+](CC)(CCCl)CCCl.[Cl-]
InChIInChI=1S/C22H46Cl2N.ClH/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-20-25(4-2,21-18-23)22-19-24;/h3-22H2,1-2H3;1H/q+1;/p-1
InChIKeyDXZXREVTLYAMCZ-UHFFFAOYSA-M
XLogP4.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds20
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.98
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

ethyl(trihexadecyl)azanium chloride
CID 19896250
didecyl-ethyl-octylazanium
CID 172694602
tributyl(2-chloroethyl)azanium
CID 22114472
triethyl(tetradecyl)azanium chloride
CID 15664048
triethyl(icosyl)azanium chloride
CID 141198165
docosyl(triethyl)azanium chloride
CID 42638705
3-chloropropyl(trihexyl)azanium
CID 139954200
diethyl-di(icosyl)azanium
CID 14009114
dodecyl-[8-[dodecyl(diethyl)azaniumyl]octyl]-diethylazanium
CID 102081750
diethyl-di(pentadecyl)azanium
CID 14009104
triethyl(tetradecyl)azanium
CID 28911
tetra(undecyl)azanium chloride
CID 86229497

Frequently Asked Questions

What is the IUPAC name of bis(2-chloroethyl)-ethyl-hexadecylazanium chloride?
The IUPAC name of bis(2-chloroethyl)-ethyl-hexadecylazanium chloride (CID 19826511) is bis(2-chloroethyl)-ethyl-hexadecylazanium chloride.
What is the SMILES notation for bis(2-chloroethyl)-ethyl-hexadecylazanium chloride?
The canonical SMILES for bis(2-chloroethyl)-ethyl-hexadecylazanium chloride is CCCCCCCCCCCCCCCC[N+](CC)(CCCl)CCCl.[Cl-].
What is the InChIKey of bis(2-chloroethyl)-ethyl-hexadecylazanium chloride?
The InChIKey is DXZXREVTLYAMCZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H46Cl2N.ClH/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-20-25(4-2,21-18-23)22-19-24;/h3-22H2,1-2H3;1H/q+1;/p-1.
What are the key properties of bis(2-chloroethyl)-ethyl-hexadecylazanium chloride?
bis(2-chloroethyl)-ethyl-hexadecylazanium chloride has a molecular weight of 430.98 g/mol, XLogP of 4.79, 20 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-chloroethyl)-ethyl-hexadecylazanium chloride is sourced from PubChem (CID 19826511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).