methyl-tri(undecyl)azanium bromide

C34H72BrN — CID 15066122

IUPACmethyl-tri(undecyl)azanium bromide
SMILESCCCCCCCCCCC[N+](C)(CCCCCCCCCCC)CCCCCCCCCCC.[Br-]
InChIInChI=1S/C34H72N.BrH/c1-5-8-11-14-17-20-23-26-29-32-35(4,33-30-27-24-21-18-15-12-9-6-2)34-31-28-25-22-19-16-13-10-7-3;/h5-34H2,1-4H3;1H/q+1;/p-1
InChIKeyXDHZDRVRNIHWRO-UHFFFAOYSA-M
MW574.86 g/mol
LogP9.03
Rot. Bonds30

About methyl-tri(undecyl)azanium bromide

methyl-tri(undecyl)azanium bromide (PubChem CID 15066122) has the molecular formula C34H72BrN and a molecular weight of 574.86 g/mol. Its IUPAC name is methyl-tri(undecyl)azanium bromide.

Molecular Properties

Compound Namemethyl-tri(undecyl)azanium bromide
PubChem CID15066122
Molecular FormulaC34H72BrN
Molecular Weight574.86 g/mol
Exact Mass573.48
IUPAC Namemethyl-tri(undecyl)azanium bromide
SMILESCCCCCCCCCCC[N+](C)(CCCCCCCCCCC)CCCCCCCCCCC.[Br-]
InChIInChI=1S/C34H72N.BrH/c1-5-8-11-14-17-20-23-26-29-32-35(4,33-30-27-24-21-18-15-12-9-6-2)34-31-28-25-22-19-16-13-10-7-3;/h5-34H2,1-4H3;1H/q+1;/p-1
InChIKeyXDHZDRVRNIHWRO-UHFFFAOYSA-M
XLogP9.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds30
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.86
LogP ≤ 59.03
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

heptadecyl-dihexadecyl-methylazanium
CID 174998798
dihexyl-methyl-pentylazanium
CID 23534989
decyl-heptyl-hexyl-methylazanium
CID 87904248
decyl-methyl-dipropylazanium bromide
CID 127262908
trihexyl(methyl)azanium iodide
CID 87252050
methyl-[2-[methyl(dioctyl)azaniumyl]ethyl]-dioctylazanium
CID 19839253
methyl-tri(nonyl)azanium iodide
CID 88652767
triheptyl(methyl)azanium hydroxide
CID 87534234
butyl-dodecyl-methyl-octylazanium
CID 71382086
methyl(trioctyl)azanium;hydrochloride
CID 174428259
azane;methyl-tri(tetradecyl)azanium
CID 172739350
azane;tridodecyl(methyl)azanium;hydrobromide
CID 175325392

Frequently Asked Questions

What is the IUPAC name of methyl-tri(undecyl)azanium bromide?
The IUPAC name of methyl-tri(undecyl)azanium bromide (CID 15066122) is methyl-tri(undecyl)azanium bromide.
What is the SMILES notation for methyl-tri(undecyl)azanium bromide?
The canonical SMILES for methyl-tri(undecyl)azanium bromide is CCCCCCCCCCC[N+](C)(CCCCCCCCCCC)CCCCCCCCCCC.[Br-].
What is the InChIKey of methyl-tri(undecyl)azanium bromide?
The InChIKey is XDHZDRVRNIHWRO-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H72N.BrH/c1-5-8-11-14-17-20-23-26-29-32-35(4,33-30-27-24-21-18-15-12-9-6-2)34-31-28-25-22-19-16-13-10-7-3;/h5-34H2,1-4H3;1H/q+1;/p-1.
What are the key properties of methyl-tri(undecyl)azanium bromide?
methyl-tri(undecyl)azanium bromide has a molecular weight of 574.86 g/mol, XLogP of 9.03, 30 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-tri(undecyl)azanium bromide is sourced from PubChem (CID 15066122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).