heptadecyl-dihexadecyl-methylazanium

C50H104N+ — CID 174998798

IUPACheptadecyl-dihexadecyl-methylazanium
SMILESCCCCCCCCCCCCCCCCC[N+](C)(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC
InChIInChI=1S/C50H104N/c1-5-8-11-14-17-20-23-26-29-32-35-38-41-44-47-50-51(4,48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-2)49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-3/h5-50H2,1-4H3/q+1
InChIKeySHOBIFBORKIWKK-UHFFFAOYSA-N
MW719.39 g/mol
LogP18.27
Rot. Bonds46

About heptadecyl-dihexadecyl-methylazanium

heptadecyl-dihexadecyl-methylazanium (PubChem CID 174998798) has the molecular formula C50H104N+ and a molecular weight of 719.39 g/mol. Its IUPAC name is heptadecyl-dihexadecyl-methylazanium.

Molecular Properties

Compound Nameheptadecyl-dihexadecyl-methylazanium
PubChem CID174998798
Molecular FormulaC50H104N+
Molecular Weight719.39 g/mol
Exact Mass718.82
IUPAC Nameheptadecyl-dihexadecyl-methylazanium
SMILESCCCCCCCCCCCCCCCCC[N+](C)(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC
InChIInChI=1S/C50H104N/c1-5-8-11-14-17-20-23-26-29-32-35-38-41-44-47-50-51(4,48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-2)49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-3/h5-50H2,1-4H3/q+1
InChIKeySHOBIFBORKIWKK-UHFFFAOYSA-N
XLogP18.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds46
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.39
LogP ≤ 518.27
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

dihexyl-methyl-pentylazanium
CID 23534989
decyl-heptyl-hexyl-methylazanium
CID 87904248
azane;methyl-tri(tetradecyl)azanium
CID 172739350
methyl-tri(nonyl)azanium iodide
CID 88652767
methyl-[2-[methyl(dioctyl)azaniumyl]ethyl]-dioctylazanium
CID 19839253
triheptyl(methyl)azanium hydroxide
CID 87534234
trihexyl(methyl)azanium iodide
CID 87252050
methyl(trioctyl)azanium;hydrochloride
CID 174428259
butyl-dodecyl-methyl-octylazanium
CID 71382086
methyl-tri(undecyl)azanium bromide
CID 15066122
azane;tridodecyl(methyl)azanium;hydrobromide
CID 175325392
methyl(trioctyl)azanium;chloride;hydrochloride
CID 172818491

Frequently Asked Questions

What is the IUPAC name of heptadecyl-dihexadecyl-methylazanium?
The IUPAC name of heptadecyl-dihexadecyl-methylazanium (CID 174998798) is heptadecyl-dihexadecyl-methylazanium.
What is the SMILES notation for heptadecyl-dihexadecyl-methylazanium?
The canonical SMILES for heptadecyl-dihexadecyl-methylazanium is CCCCCCCCCCCCCCCCC[N+](C)(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC.
What is the InChIKey of heptadecyl-dihexadecyl-methylazanium?
The InChIKey is SHOBIFBORKIWKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H104N/c1-5-8-11-14-17-20-23-26-29-32-35-38-41-44-47-50-51(4,48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-2)49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-3/h5-50H2,1-4H3/q+1.
What are the key properties of heptadecyl-dihexadecyl-methylazanium?
heptadecyl-dihexadecyl-methylazanium has a molecular weight of 719.39 g/mol, XLogP of 18.27, 46 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecyl-dihexadecyl-methylazanium is sourced from PubChem (CID 174998798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).