ethyl-hexacosyl-methylazanium chloride

C29H62ClN — CID 87596133

IUPACethyl-hexacosyl-methylazanium chloride
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC[NH+](C)CC.[Cl-]
InChIInChI=1S/C29H61N.ClH/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30(3)5-2;/h4-29H2,1-3H3;1H
InChIKeyGDPOJFQJTRIQRS-UHFFFAOYSA-N
MW460.28 g/mol
LogP5.91
Rot. Bonds26

About ethyl-hexacosyl-methylazanium chloride

ethyl-hexacosyl-methylazanium chloride (PubChem CID 87596133) has the molecular formula C29H62ClN and a molecular weight of 460.28 g/mol. Its IUPAC name is ethyl-hexacosyl-methylazanium chloride.

Molecular Properties

Compound Nameethyl-hexacosyl-methylazanium chloride
PubChem CID87596133
Molecular FormulaC29H62ClN
Molecular Weight460.28 g/mol
Exact Mass459.46
IUPAC Nameethyl-hexacosyl-methylazanium chloride
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC[NH+](C)CC.[Cl-]
InChIInChI=1S/C29H61N.ClH/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30(3)5-2;/h4-29H2,1-3H3;1H
InChIKeyGDPOJFQJTRIQRS-UHFFFAOYSA-N
XLogP5.91
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds26
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.28
LogP ≤ 55.91
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

dodecyl-ethyl-methylazanium bromide
CID 87851424
docosyl-methyl-tetradecylazanium chloride
CID 141288943
methyl-octyl-pentylazanium bromide
CID 139956021
heptyl-hexyl-methylazanium bromide
CID 139955900
methyl-di(undecyl)azanium iodide
CID 139956406
2-chloroethyl-methyl-octadecylazanium chloride
CID 86722748
ethyl-methyl-tetradecylazanium;octadecanoate
CID 134501498
methyl(dioctadecyl)azanium chlorite
CID 87492098
diethyl(tricosyl)azanium chloride
CID 141276977
2-hydroxyethyl-methyl-tetradecylazanium bromide
CID 134159623
undecane chloride
CID 19736895
dodecyl(dimethyl)azanium fluoride
CID 160570915

Frequently Asked Questions

What is the IUPAC name of ethyl-hexacosyl-methylazanium chloride?
The IUPAC name of ethyl-hexacosyl-methylazanium chloride (CID 87596133) is ethyl-hexacosyl-methylazanium chloride.
What is the SMILES notation for ethyl-hexacosyl-methylazanium chloride?
The canonical SMILES for ethyl-hexacosyl-methylazanium chloride is CCCCCCCCCCCCCCCCCCCCCCCCCC[NH+](C)CC.[Cl-].
What is the InChIKey of ethyl-hexacosyl-methylazanium chloride?
The InChIKey is GDPOJFQJTRIQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H61N.ClH/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30(3)5-2;/h4-29H2,1-3H3;1H.
What are the key properties of ethyl-hexacosyl-methylazanium chloride?
ethyl-hexacosyl-methylazanium chloride has a molecular weight of 460.28 g/mol, XLogP of 5.91, 26 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-hexacosyl-methylazanium chloride is sourced from PubChem (CID 87596133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).