ethyl(trihexadecyl)azanium chloride

C50H104ClN — CID 19896250

IUPACethyl(trihexadecyl)azanium chloride
SMILESCCCCCCCCCCCCCCCC[N+](CC)(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC.[Cl-]
InChIInChI=1S/C50H104N.ClH/c1-5-9-12-15-18-21-24-27-30-33-36-39-42-45-48-51(8-4,49-46-43-40-37-34-31-28-25-22-19-16-13-10-6-2)50-47-44-41-38-35-32-29-26-23-20-17-14-11-7-3;/h5-50H2,1-4H3;1H/q+1;/p-1
InChIKeySIWNLGGWAGEGMN-UHFFFAOYSA-M
MW754.84 g/mol
LogP15.27
Rot. Bonds46

About ethyl(trihexadecyl)azanium chloride

ethyl(trihexadecyl)azanium chloride (PubChem CID 19896250) has the molecular formula C50H104ClN and a molecular weight of 754.84 g/mol. Its IUPAC name is ethyl(trihexadecyl)azanium chloride.

Molecular Properties

Compound Nameethyl(trihexadecyl)azanium chloride
PubChem CID19896250
Molecular FormulaC50H104ClN
Molecular Weight754.84 g/mol
Exact Mass753.79
IUPAC Nameethyl(trihexadecyl)azanium chloride
SMILESCCCCCCCCCCCCCCCC[N+](CC)(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC.[Cl-]
InChIInChI=1S/C50H104N.ClH/c1-5-9-12-15-18-21-24-27-30-33-36-39-42-45-48-51(8-4,49-46-43-40-37-34-31-28-25-22-19-16-13-10-6-2)50-47-44-41-38-35-32-29-26-23-20-17-14-11-7-3;/h5-50H2,1-4H3;1H/q+1;/p-1
InChIKeySIWNLGGWAGEGMN-UHFFFAOYSA-M
XLogP15.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds46
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.84
LogP ≤ 515.27
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

didecyl-ethyl-octylazanium
CID 172694602
triethyl(tetradecyl)azanium chloride
CID 15664048
triethyl(icosyl)azanium chloride
CID 141198165
docosyl(triethyl)azanium chloride
CID 42638705
diethyl-di(icosyl)azanium
CID 14009114
dodecyl-[8-[dodecyl(diethyl)azaniumyl]octyl]-diethylazanium
CID 102081750
diethyl-di(pentadecyl)azanium
CID 14009104
triethyl(tetradecyl)azanium
CID 28911
tetra(undecyl)azanium chloride
CID 86229497
trihexyl-[12-(trihexylazaniumyl)dodecyl]azanium dichloride
CID 11505983
diheptyl(dioctyl)azanium chloride
CID 87777237
tetradodecylazanium chloride
CID 14029864

Frequently Asked Questions

What is the IUPAC name of ethyl(trihexadecyl)azanium chloride?
The IUPAC name of ethyl(trihexadecyl)azanium chloride (CID 19896250) is ethyl(trihexadecyl)azanium chloride.
What is the SMILES notation for ethyl(trihexadecyl)azanium chloride?
The canonical SMILES for ethyl(trihexadecyl)azanium chloride is CCCCCCCCCCCCCCCC[N+](CC)(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC.[Cl-].
What is the InChIKey of ethyl(trihexadecyl)azanium chloride?
The InChIKey is SIWNLGGWAGEGMN-UHFFFAOYSA-M. The full InChI is InChI=1S/C50H104N.ClH/c1-5-9-12-15-18-21-24-27-30-33-36-39-42-45-48-51(8-4,49-46-43-40-37-34-31-28-25-22-19-16-13-10-6-2)50-47-44-41-38-35-32-29-26-23-20-17-14-11-7-3;/h5-50H2,1-4H3;1H/q+1;/p-1.
What are the key properties of ethyl(trihexadecyl)azanium chloride?
ethyl(trihexadecyl)azanium chloride has a molecular weight of 754.84 g/mol, XLogP of 15.27, 46 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl(trihexadecyl)azanium chloride is sourced from PubChem (CID 19896250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).