methyl-(2-methylpropyl)-dioctadecylazanium

C41H86N+ — CID 167409496

IUPACmethyl-(2-methylpropyl)-dioctadecylazanium
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(CCCCCCCCCCCCCCCCCC)CC(C)C
InChIInChI=1S/C41H86N/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-42(5,40-41(3)4)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h41H,6-40H2,1-5H3/q+1
InChIKeyHGWYEGPQLGBZIZ-UHFFFAOYSA-N
MW593.15 g/mol
LogP14.61
Rot. Bonds36

About methyl-(2-methylpropyl)-dioctadecylazanium

methyl-(2-methylpropyl)-dioctadecylazanium (PubChem CID 167409496) has the molecular formula C41H86N+ and a molecular weight of 593.15 g/mol. Its IUPAC name is methyl-(2-methylpropyl)-dioctadecylazanium.

Molecular Properties

Compound Namemethyl-(2-methylpropyl)-dioctadecylazanium
PubChem CID167409496
Molecular FormulaC41H86N+
Molecular Weight593.15 g/mol
Exact Mass592.68
IUPAC Namemethyl-(2-methylpropyl)-dioctadecylazanium
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(CCCCCCCCCCCCCCCCCC)CC(C)C
InChIInChI=1S/C41H86N/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-42(5,40-41(3)4)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h41H,6-40H2,1-5H3/q+1
InChIKeyHGWYEGPQLGBZIZ-UHFFFAOYSA-N
XLogP14.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds36
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.15
LogP ≤ 514.61
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'}

Analyze methyl-(2-methylpropyl)-dioctadecylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

decyl-methyl-bis(2-methylpropyl)azanium
CID 176583048
methyl-(4-methylpentyl)-di(undecyl)azanium
CID 167409272
heptadecyl-dihexadecyl-methylazanium
CID 174998798
dihexyl-methyl-pentylazanium
CID 23534989
decyl-heptyl-hexyl-methylazanium
CID 87904248
trihexyl(methyl)azanium iodide
CID 87252050
methyl-tri(nonyl)azanium iodide
CID 88652767
methyl-[2-[methyl(dioctyl)azaniumyl]ethyl]-dioctylazanium
CID 19839253
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

Frequently Asked Questions

What is the IUPAC name of methyl-(2-methylpropyl)-dioctadecylazanium?
The IUPAC name of methyl-(2-methylpropyl)-dioctadecylazanium (CID 167409496) is methyl-(2-methylpropyl)-dioctadecylazanium.
What is the SMILES notation for methyl-(2-methylpropyl)-dioctadecylazanium?
The canonical SMILES for methyl-(2-methylpropyl)-dioctadecylazanium is CCCCCCCCCCCCCCCCCC[N+](C)(CCCCCCCCCCCCCCCCCC)CC(C)C.
What is the InChIKey of methyl-(2-methylpropyl)-dioctadecylazanium?
The InChIKey is HGWYEGPQLGBZIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H86N/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-42(5,40-41(3)4)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h41H,6-40H2,1-5H3/q+1.
What are the key properties of methyl-(2-methylpropyl)-dioctadecylazanium?
methyl-(2-methylpropyl)-dioctadecylazanium has a molecular weight of 593.15 g/mol, XLogP of 14.61, 36 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-(2-methylpropyl)-dioctadecylazanium is sourced from PubChem (CID 167409496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).