methyl-(2-methylprop-2-enyl)-dioctadecylazanium

C41H84N+ — CID 87481959

IUPACmethyl-(2-methylprop-2-enyl)-dioctadecylazanium
SMILESC=C(C)C[N+](C)(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C41H84N/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/h3,6-40H2,1-2,4-5H3/q+1
InChIKeyXIDTVMZHJJDTJH-UHFFFAOYSA-N
MW591.13 g/mol
LogP14.53
Rot. Bonds36

About methyl-(2-methylprop-2-enyl)-dioctadecylazanium

methyl-(2-methylprop-2-enyl)-dioctadecylazanium (PubChem CID 87481959) has the molecular formula C41H84N+ and a molecular weight of 591.13 g/mol. Its IUPAC name is methyl-(2-methylprop-2-enyl)-dioctadecylazanium.

Molecular Properties

Compound Namemethyl-(2-methylprop-2-enyl)-dioctadecylazanium
PubChem CID87481959
Molecular FormulaC41H84N+
Molecular Weight591.13 g/mol
Exact Mass590.66
IUPAC Namemethyl-(2-methylprop-2-enyl)-dioctadecylazanium
SMILESC=C(C)C[N+](C)(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C41H84N/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/h3,6-40H2,1-2,4-5H3/q+1
InChIKeyXIDTVMZHJJDTJH-UHFFFAOYSA-N
XLogP14.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds36
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.13
LogP ≤ 514.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

dibutyl-(2-methylprop-2-enyl)-nonadecylazanium
CID 22597100
bis(2-methylprop-2-enyl)-dipentylazanium
CID 139606749
hexyl-(hydroxymethyl)-methyl-pentylazanium iodide
CID 139955759
heptadecyl-dihexadecyl-methylazanium
CID 174998798
dihexyl-methyl-pentylazanium
CID 23534989
decyl-heptyl-hexyl-methylazanium
CID 87904248
methyl-tri(undecyl)azanium bromide
CID 15066122
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

Frequently Asked Questions

What is the IUPAC name of methyl-(2-methylprop-2-enyl)-dioctadecylazanium?
The IUPAC name of methyl-(2-methylprop-2-enyl)-dioctadecylazanium (CID 87481959) is methyl-(2-methylprop-2-enyl)-dioctadecylazanium.
What is the SMILES notation for methyl-(2-methylprop-2-enyl)-dioctadecylazanium?
The canonical SMILES for methyl-(2-methylprop-2-enyl)-dioctadecylazanium is C=C(C)C[N+](C)(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC.
What is the InChIKey of methyl-(2-methylprop-2-enyl)-dioctadecylazanium?
The InChIKey is XIDTVMZHJJDTJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H84N/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/h3,6-40H2,1-2,4-5H3/q+1.
What are the key properties of methyl-(2-methylprop-2-enyl)-dioctadecylazanium?
methyl-(2-methylprop-2-enyl)-dioctadecylazanium has a molecular weight of 591.13 g/mol, XLogP of 14.53, 36 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-(2-methylprop-2-enyl)-dioctadecylazanium is sourced from PubChem (CID 87481959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).