dopentacontyl(trimethyl)azanium chloride

C55H114ClN — CID 118223354

IUPACdopentacontyl(trimethyl)azanium chloride
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC[N+](C)(C)C.[Cl-]
InChIInChI=1S/C55H114N.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-49-50-51-52-53-54-55-56(2,3)4;/h5-55H2,1-4H3;1H/q+1;/p-1
InChIKeyLDAKULUGBIKFNM-UHFFFAOYSA-M
MW824.98 g/mol
LogP17.22
Rot. Bonds51

About dopentacontyl(trimethyl)azanium chloride

dopentacontyl(trimethyl)azanium chloride (PubChem CID 118223354) has the molecular formula C55H114ClN and a molecular weight of 824.98 g/mol. Its IUPAC name is dopentacontyl(trimethyl)azanium chloride.

Molecular Properties

Compound Namedopentacontyl(trimethyl)azanium chloride
PubChem CID118223354
Molecular FormulaC55H114ClN
Molecular Weight824.98 g/mol
Exact Mass823.86
IUPAC Namedopentacontyl(trimethyl)azanium chloride
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC[N+](C)(C)C.[Cl-]
InChIInChI=1S/C55H114N.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-49-50-51-52-53-54-55-56(2,3)4;/h5-55H2,1-4H3;1H/q+1;/p-1
InChIKeyLDAKULUGBIKFNM-UHFFFAOYSA-M
XLogP17.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds51
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.98
LogP ≤ 517.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze dopentacontyl(trimethyl)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

dodecyl(trimethyl)azanium;trimethyl(tetradecyl)azanium;dichloride
CID 156699611
docosyl(trimethyl)azanium;hexadecyl(trimethyl)azanium;trimethyl(octadecyl)azanium;trichloride
CID 160555820
dotetracontyl(trimethyl)azanium chloride
CID 141323567
hexatetracontyl(trimethyl)azanium chloride
CID 118223387
pentakis(decyl(trimethyl)azanium);pentachloride
CID 158242115
trimethyl(octyl)azanium chloride
CID 24949
bis(trimethyl(octadecyl)azanium) dichloride
CID 139683023
azane;trimethyl(tridecyl)azanium;chloride
CID 174706347
dodecyl(trimethyl)azanium;chloride;hydrochloride
CID 141284666
hexadecyl(trimethyl)azanium;chloride;hydrochloride
CID 141040318
bis(trimethyl(octadecyl)azanium);bromide;chloride
CID 155665439
hexadecyl(trimethyl)azanium;chloride;hydrate
CID 87398885

Frequently Asked Questions

What is the IUPAC name of dopentacontyl(trimethyl)azanium chloride?
The IUPAC name of dopentacontyl(trimethyl)azanium chloride (CID 118223354) is dopentacontyl(trimethyl)azanium chloride.
What is the SMILES notation for dopentacontyl(trimethyl)azanium chloride?
The canonical SMILES for dopentacontyl(trimethyl)azanium chloride is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC[N+](C)(C)C.[Cl-].
What is the InChIKey of dopentacontyl(trimethyl)azanium chloride?
The InChIKey is LDAKULUGBIKFNM-UHFFFAOYSA-M. The full InChI is InChI=1S/C55H114N.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-49-50-51-52-53-54-55-56(2,3)4;/h5-55H2,1-4H3;1H/q+1;/p-1.
What are the key properties of dopentacontyl(trimethyl)azanium chloride?
dopentacontyl(trimethyl)azanium chloride has a molecular weight of 824.98 g/mol, XLogP of 17.22, 51 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dopentacontyl(trimethyl)azanium chloride is sourced from PubChem (CID 118223354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).