icosan-3-yl(dimethyl)azanium chloride

C22H48ClN — CID 87849706

IUPACicosan-3-yl(dimethyl)azanium chloride
SMILESCCCCCCCCCCCCCCCCCC(CC)[NH+](C)C.[Cl-]
InChIInChI=1S/C22H47N.ClH/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(6-2)23(3)4;/h22H,5-21H2,1-4H3;1H
InChIKeyYPWIPCXKHYSVMU-UHFFFAOYSA-N
MW362.09 g/mol
LogP3.17
Rot. Bonds18

About icosan-3-yl(dimethyl)azanium chloride

icosan-3-yl(dimethyl)azanium chloride (PubChem CID 87849706) has the molecular formula C22H48ClN and a molecular weight of 362.09 g/mol. Its IUPAC name is icosan-3-yl(dimethyl)azanium chloride.

Molecular Properties

Compound Nameicosan-3-yl(dimethyl)azanium chloride
PubChem CID87849706
Molecular FormulaC22H48ClN
Molecular Weight362.09 g/mol
Exact Mass361.35
IUPAC Nameicosan-3-yl(dimethyl)azanium chloride
SMILESCCCCCCCCCCCCCCCCCC(CC)[NH+](C)C.[Cl-]
InChIInChI=1S/C22H47N.ClH/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(6-2)23(3)4;/h22H,5-21H2,1-4H3;1H
InChIKeyYPWIPCXKHYSVMU-UHFFFAOYSA-N
XLogP3.17
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds18
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.09
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

N-methylnonacosan-12-amine oxide
CID 122611091
N-methylheptacosan-12-amine oxide
CID 122611820
dimethyl(pentan-3-yl)azanium chloride
CID 172706957
tris(tris(decan-3-yl)azanium);phosphate
CID 23469336
dimethyl(1-trimethoxysilylhenicosan-4-yl)azanium bromide
CID 19102416
3-ethylpentacosane
CID 22224239
9,10-diethyloctadecane
CID 530164
3-ethylicosane
CID 528487
7-ethyltetracosane
CID 22223872
7-ethyltetradecane
CID 529902
12-ethylhentriacontane
CID 91805956
15-ethyltetratriacontane
CID 23358557

Frequently Asked Questions

What is the IUPAC name of icosan-3-yl(dimethyl)azanium chloride?
The IUPAC name of icosan-3-yl(dimethyl)azanium chloride (CID 87849706) is icosan-3-yl(dimethyl)azanium chloride.
What is the SMILES notation for icosan-3-yl(dimethyl)azanium chloride?
The canonical SMILES for icosan-3-yl(dimethyl)azanium chloride is CCCCCCCCCCCCCCCCCC(CC)[NH+](C)C.[Cl-].
What is the InChIKey of icosan-3-yl(dimethyl)azanium chloride?
The InChIKey is YPWIPCXKHYSVMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H47N.ClH/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(6-2)23(3)4;/h22H,5-21H2,1-4H3;1H.
What are the key properties of icosan-3-yl(dimethyl)azanium chloride?
icosan-3-yl(dimethyl)azanium chloride has a molecular weight of 362.09 g/mol, XLogP of 3.17, 18 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for icosan-3-yl(dimethyl)azanium chloride is sourced from PubChem (CID 87849706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).