dodecyl-hexadecyl-[2-(2-methylphenyl)butan-2-yl]-tetradecylazanium chloride

C53H102ClN — CID 88518363

IUPACdodecyl-hexadecyl-[2-(2-methylphenyl)butan-2-yl]-tetradecylazanium chloride
SMILESCCCCCCCCCCCCCCCC[N+](CCCCCCCCCCCC)(CCCCCCCCCCCCCC)C(C)(CC)c1ccccc1C.[Cl-]
InChIInChI=1S/C53H102N.ClH/c1-7-11-14-17-20-23-26-28-29-31-34-37-40-45-50-54(48-43-38-35-32-25-22-19-16-13-9-3,53(6,10-4)52-47-42-41-46-51(52)5)49-44-39-36-33-30-27-24-21-18-15-12-8-2;/h41-42,46-47H,7-40,43-45,48-50H2,1-6H3;1H/q+1;/p-1
InChIKeyTVHZJUDOCDFLEB-UHFFFAOYSA-M
MW788.86 g/mol
LogP15.54
Rot. Bonds42

About dodecyl-hexadecyl-[2-(2-methylphenyl)butan-2-yl]-tetradecylazanium chloride

dodecyl-hexadecyl-[2-(2-methylphenyl)butan-2-yl]-tetradecylazanium chloride (PubChem CID 88518363) has the molecular formula C53H102ClN and a molecular weight of 788.86 g/mol. Its IUPAC name is dodecyl-hexadecyl-[2-(2-methylphenyl)butan-2-yl]-tetradecylazanium chloride.

Molecular Properties

Compound Namedodecyl-hexadecyl-[2-(2-methylphenyl)butan-2-yl]-tetradecylazanium chloride
PubChem CID88518363
Molecular FormulaC53H102ClN
Molecular Weight788.86 g/mol
Exact Mass787.77
IUPAC Namedodecyl-hexadecyl-[2-(2-methylphenyl)butan-2-yl]-tetradecylazanium chloride
SMILESCCCCCCCCCCCCCCCC[N+](CCCCCCCCCCCC)(CCCCCCCCCCCCCC)C(C)(CC)c1ccccc1C.[Cl-]
InChIInChI=1S/C53H102N.ClH/c1-7-11-14-17-20-23-26-28-29-31-34-37-40-45-50-54(48-43-38-35-32-25-22-19-16-13-9-3,53(6,10-4)52-47-42-41-46-51(52)5)49-44-39-36-33-30-27-24-21-18-15-12-8-2;/h41-42,46-47H,7-40,43-45,48-50H2,1-6H3;1H/q+1;/p-1
InChIKeyTVHZJUDOCDFLEB-UHFFFAOYSA-M
XLogP15.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds42
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.86
LogP ≤ 515.54
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

hexadecyl-[4-hydroxy-2-(2-methylphenyl)butan-2-yl]-dimethylazanium
CID 172854240
1-methyl-2-(2-methylnonan-2-yl)benzene
CID 173398829
1-(2-chlorododecan-2-yl)-2-methylbenzene
CID 140998406
tetrakis(hexane);tris(1,2-xylene)
CID 173431292
hexadecyl-dimethyl-[2-(2-methyl-3-pentylphenyl)butan-2-yl]azanium
CID 174326743
tetrabutylazanium;1,2-xylene
CID 69453766
(2-methylphenyl)-pentyl-dipropylazanium chloride
CID 70520938
1,3-ditert-butyl-2-tridecylbenzene
CID 56637291
1-(5-butyldecan-5-yl)-2-methylbenzene
CID 173021095
(2-methylphenyl)-octadecyl-dipropylazanium hydroxide
CID 70584646
1-methyl-2-(4-propylnonan-4-yl)benzene
CID 173020959
(2-methylphenyl)-dioctylphosphane
CID 70128590

Frequently Asked Questions

What is the IUPAC name of dodecyl-hexadecyl-[2-(2-methylphenyl)butan-2-yl]-tetradecylazanium chloride?
The IUPAC name of dodecyl-hexadecyl-[2-(2-methylphenyl)butan-2-yl]-tetradecylazanium chloride (CID 88518363) is dodecyl-hexadecyl-[2-(2-methylphenyl)butan-2-yl]-tetradecylazanium chloride.
What is the SMILES notation for dodecyl-hexadecyl-[2-(2-methylphenyl)butan-2-yl]-tetradecylazanium chloride?
The canonical SMILES for dodecyl-hexadecyl-[2-(2-methylphenyl)butan-2-yl]-tetradecylazanium chloride is CCCCCCCCCCCCCCCC[N+](CCCCCCCCCCCC)(CCCCCCCCCCCCCC)C(C)(CC)c1ccccc1C.[Cl-].
What is the InChIKey of dodecyl-hexadecyl-[2-(2-methylphenyl)butan-2-yl]-tetradecylazanium chloride?
The InChIKey is TVHZJUDOCDFLEB-UHFFFAOYSA-M. The full InChI is InChI=1S/C53H102N.ClH/c1-7-11-14-17-20-23-26-28-29-31-34-37-40-45-50-54(48-43-38-35-32-25-22-19-16-13-9-3,53(6,10-4)52-47-42-41-46-51(52)5)49-44-39-36-33-30-27-24-21-18-15-12-8-2;/h41-42,46-47H,7-40,43-45,48-50H2,1-6H3;1H/q+1;/p-1.
What are the key properties of dodecyl-hexadecyl-[2-(2-methylphenyl)butan-2-yl]-tetradecylazanium chloride?
dodecyl-hexadecyl-[2-(2-methylphenyl)butan-2-yl]-tetradecylazanium chloride has a molecular weight of 788.86 g/mol, XLogP of 15.54, 42 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl-hexadecyl-[2-(2-methylphenyl)butan-2-yl]-tetradecylazanium chloride is sourced from PubChem (CID 88518363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).