2-chloroethyl(cyclododecylmethyl)azanium chloride

C15H31Cl2N — CID 18316386

IUPAC2-chloroethyl(cyclododecylmethyl)azanium chloride
SMILESClCC[NH2+]CC1CCCCCCCCCCC1.[Cl-]
InChIInChI=1S/C15H30ClN.ClH/c16-12-13-17-14-15-10-8-6-4-2-1-3-5-7-9-11-15;/h15,17H,1-14H2;1H
InChIKeyVJXJGMYJZNZCFT-UHFFFAOYSA-N
MW296.33 g/mol
LogP0.71
Rot. Bonds4

About 2-chloroethyl(cyclododecylmethyl)azanium chloride

2-chloroethyl(cyclododecylmethyl)azanium chloride (PubChem CID 18316386) has the molecular formula C15H31Cl2N and a molecular weight of 296.33 g/mol. Its IUPAC name is 2-chloroethyl(cyclododecylmethyl)azanium chloride.

Molecular Properties

Compound Name2-chloroethyl(cyclododecylmethyl)azanium chloride
PubChem CID18316386
Molecular FormulaC15H31Cl2N
Molecular Weight296.33 g/mol
Exact Mass295.18
IUPAC Name2-chloroethyl(cyclododecylmethyl)azanium chloride
SMILESClCC[NH2+]CC1CCCCCCCCCCC1.[Cl-]
InChIInChI=1S/C15H30ClN.ClH/c16-12-13-17-14-15-10-8-6-4-2-1-3-5-7-9-11-15;/h15,17H,1-14H2;1H
InChIKeyVJXJGMYJZNZCFT-UHFFFAOYSA-N
XLogP0.71
TPSA16.61 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-chloroethyl(cyclododecylmethyl)azanium chloride 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

GD 131 hydrochloride
CID 30745
2-chloro-N-(cyclohexylmethyl)ethanamine;hydrochloride
CID 16202803
2-chloro-N-(cyclohexylmethyl)ethanamine
CID 16202804
N-cycloheptylmethyl-N-(2-chloroethyl)ammonium chloride
CID 18316106
2-chloro-N-(cycloheptylmethyl)ethanamine
CID 18316107
N-(2-chloroethyl)-N-(1-cyclohexyl-1-ethyl)ammonium chloride
CID 18316241
N-(2-chloroethyl)-1-cyclohexylethanamine
CID 18316242
N-cyclopentylmethyl-N-(2-chloroethyl)ammonium chloride
CID 18316280
2-chloro-N-(cyclopentylmethyl)ethanamine
CID 18316281
N-cyclohexylmethyl-N-(2-chloroethyl)ammonium chloride
CID 18316318
2-chloro-N-(cyclododecylmethyl)ethanamine
CID 18316387
4-chloro-N-(2-cyclohexylethyl)butan-1-amine
CID 20699590

Frequently Asked Questions

What is the IUPAC name of 2-chloroethyl(cyclododecylmethyl)azanium chloride?
The IUPAC name of 2-chloroethyl(cyclododecylmethyl)azanium chloride (CID 18316386) is 2-chloroethyl(cyclododecylmethyl)azanium chloride.
What is the SMILES notation for 2-chloroethyl(cyclododecylmethyl)azanium chloride?
The canonical SMILES for 2-chloroethyl(cyclododecylmethyl)azanium chloride is ClCC[NH2+]CC1CCCCCCCCCCC1.[Cl-].
What is the InChIKey of 2-chloroethyl(cyclododecylmethyl)azanium chloride?
The InChIKey is VJXJGMYJZNZCFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30ClN.ClH/c16-12-13-17-14-15-10-8-6-4-2-1-3-5-7-9-11-15;/h15,17H,1-14H2;1H.
What are the key properties of 2-chloroethyl(cyclododecylmethyl)azanium chloride?
2-chloroethyl(cyclododecylmethyl)azanium chloride has a molecular weight of 296.33 g/mol, XLogP of 0.71, 4 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethyl(cyclododecylmethyl)azanium chloride is sourced from PubChem (CID 18316386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).