23-docosylpentatetracontan-23-yl(trimethyl)azanium chloride

C70H144ClN — CID 176898262

IUPAC23-docosylpentatetracontan-23-yl(trimethyl)azanium chloride
SMILESCCCCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCCCCCCCCC)[N+](C)(C)C.[Cl-]
InChIInChI=1S/C70H144N.ClH/c1-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-64-67-70(71(4,5)6,68-65-62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-2)69-66-63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-3;/h7-69H2,1-6H3;1H/q+1;/p-1
InChIKeyBZFIZHMAFHRAMY-UHFFFAOYSA-M
MW1035.38 g/mol
LogP23.07
Rot. Bonds64

About 23-docosylpentatetracontan-23-yl(trimethyl)azanium chloride

23-docosylpentatetracontan-23-yl(trimethyl)azanium chloride (PubChem CID 176898262) has the molecular formula C70H144ClN and a molecular weight of 1035.38 g/mol. Its IUPAC name is 23-docosylpentatetracontan-23-yl(trimethyl)azanium chloride.

Molecular Properties

Compound Name23-docosylpentatetracontan-23-yl(trimethyl)azanium chloride
PubChem CID176898262
Molecular FormulaC70H144ClN
Molecular Weight1035.38 g/mol
Exact Mass1034.10
IUPAC Name23-docosylpentatetracontan-23-yl(trimethyl)azanium chloride
SMILESCCCCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCCCCCCCCC)[N+](C)(C)C.[Cl-]
InChIInChI=1S/C70H144N.ClH/c1-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-64-67-70(71(4,5)6,68-65-62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-2)69-66-63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-3;/h7-69H2,1-6H3;1H/q+1;/p-1
InChIKeyBZFIZHMAFHRAMY-UHFFFAOYSA-M
XLogP23.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds64
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001035.38
LogP ≤ 523.07
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'}

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Related Compounds

octane;tetramethylazanium
CID 174525343
undecane chloride
CID 19736895
octacosane;sulfane
CID 157204687
hydroxy-dimethyl-(9-methyloctadecan-9-yl)azanium chloride
CID 156695998
2,2-dioctadecylicosylazanium chloride
CID 141458899
19-hexadecyl-19-nonylnonatriacontane
CID 90913331
8-hexyl-8-pentylhexadecane
CID 521602
6,6-dipentylpentadecane
CID 152650171
9,9-dioctyloctadecane
CID 19690418
magnesium;undecane;dichloride
CID 175829094
azanium;octacosane;chloride
CID 172810874
azanium;dodecane;chloride
CID 172693740

Frequently Asked Questions

What is the IUPAC name of 23-docosylpentatetracontan-23-yl(trimethyl)azanium chloride?
The IUPAC name of 23-docosylpentatetracontan-23-yl(trimethyl)azanium chloride (CID 176898262) is 23-docosylpentatetracontan-23-yl(trimethyl)azanium chloride.
What is the SMILES notation for 23-docosylpentatetracontan-23-yl(trimethyl)azanium chloride?
The canonical SMILES for 23-docosylpentatetracontan-23-yl(trimethyl)azanium chloride is CCCCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCCCCCCCCC)[N+](C)(C)C.[Cl-].
What is the InChIKey of 23-docosylpentatetracontan-23-yl(trimethyl)azanium chloride?
The InChIKey is BZFIZHMAFHRAMY-UHFFFAOYSA-M. The full InChI is InChI=1S/C70H144N.ClH/c1-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-64-67-70(71(4,5)6,68-65-62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-2)69-66-63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-3;/h7-69H2,1-6H3;1H/q+1;/p-1.
What are the key properties of 23-docosylpentatetracontan-23-yl(trimethyl)azanium chloride?
23-docosylpentatetracontan-23-yl(trimethyl)azanium chloride has a molecular weight of 1035.38 g/mol, XLogP of 23.07, 64 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 23-docosylpentatetracontan-23-yl(trimethyl)azanium chloride is sourced from PubChem (CID 176898262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).