chloromethyl-di(icosyl)-methylazanium

C42H87ClN+ — CID 18941643

IUPACchloromethyl-di(icosyl)-methylazanium
SMILESCCCCCCCCCCCCCCCCCCCC[N+](C)(CCl)CCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C42H87ClN/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-44(3,42-43)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h4-42H2,1-3H3/q+1
InChIKeyIAENUFJWVMJLCF-UHFFFAOYSA-N
MW641.62 g/mol
LogP15.71
Rot. Bonds39

About chloromethyl-di(icosyl)-methylazanium

chloromethyl-di(icosyl)-methylazanium (PubChem CID 18941643) has the molecular formula C42H87ClN+ and a molecular weight of 641.62 g/mol. Its IUPAC name is chloromethyl-di(icosyl)-methylazanium.

Molecular Properties

Compound Namechloromethyl-di(icosyl)-methylazanium
PubChem CID18941643
Molecular FormulaC42H87ClN+
Molecular Weight641.62 g/mol
Exact Mass640.65
IUPAC Namechloromethyl-di(icosyl)-methylazanium
SMILESCCCCCCCCCCCCCCCCCCCC[N+](C)(CCl)CCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C42H87ClN/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-44(3,42-43)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h4-42H2,1-3H3/q+1
InChIKeyIAENUFJWVMJLCF-UHFFFAOYSA-N
XLogP15.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds39
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.62
LogP ≤ 515.71
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': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze chloromethyl-di(icosyl)-methylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-aminoethanol;azane;chloromethyl-methyl-dioctadecylazanium
CID 174548597
heptadecyl-dihexadecyl-methylazanium
CID 174998798
dihexyl-methyl-pentylazanium
CID 23534989
decyl-heptyl-hexyl-methylazanium
CID 87904248
methyl-tri(undecyl)azanium bromide
CID 15066122
methyl-[2-[methyl(dioctyl)azaniumyl]ethyl]-dioctylazanium
CID 19839253
methyl-tri(nonyl)azanium iodide
CID 88652767
triheptyl(methyl)azanium hydroxide
CID 87534234
trihexyl(methyl)azanium iodide
CID 87252050
butyl-dodecyl-methyl-octylazanium
CID 71382086
methyl(trioctyl)azanium;hydrochloride
CID 174428259
azane;methyl-tri(tetradecyl)azanium
CID 172739350

Frequently Asked Questions

What is the IUPAC name of chloromethyl-di(icosyl)-methylazanium?
The IUPAC name of chloromethyl-di(icosyl)-methylazanium (CID 18941643) is chloromethyl-di(icosyl)-methylazanium.
What is the SMILES notation for chloromethyl-di(icosyl)-methylazanium?
The canonical SMILES for chloromethyl-di(icosyl)-methylazanium is CCCCCCCCCCCCCCCCCCCC[N+](C)(CCl)CCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of chloromethyl-di(icosyl)-methylazanium?
The InChIKey is IAENUFJWVMJLCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H87ClN/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-44(3,42-43)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h4-42H2,1-3H3/q+1.
What are the key properties of chloromethyl-di(icosyl)-methylazanium?
chloromethyl-di(icosyl)-methylazanium has a molecular weight of 641.62 g/mol, XLogP of 15.71, 39 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethyl-di(icosyl)-methylazanium is sourced from PubChem (CID 18941643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).