ethyl-dimethyl-octadec-9-enylazanium bromide

C22H46BrN — CID 22958

IUPACethyl-dimethyl-octadec-9-enylazanium bromide
SMILESCCCCCCCCC=CCCCCCCCC[N+](C)(C)CC.[Br-]
InChIInChI=1S/C22H46N.BrH/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(3,4)6-2;/h13-14H,5-12,15-22H2,1-4H3;1H/q+1;/p-1
InChIKeyBFDFJIJWIIIZJB-UHFFFAOYSA-M
MW404.52 g/mol
LogP4.12
Rot. Bonds17

About ethyl-dimethyl-octadec-9-enylazanium bromide

ethyl-dimethyl-octadec-9-enylazanium bromide (PubChem CID 22958) has the molecular formula C22H46BrN and a molecular weight of 404.52 g/mol. Its IUPAC name is ethyl-dimethyl-octadec-9-enylazanium bromide.

Molecular Properties

Compound Nameethyl-dimethyl-octadec-9-enylazanium bromide
PubChem CID22958
Molecular FormulaC22H46BrN
Molecular Weight404.52 g/mol
Exact Mass403.28
IUPAC Nameethyl-dimethyl-octadec-9-enylazanium bromide
SMILESCCCCCCCCC=CCCCCCCCC[N+](C)(C)CC.[Br-]
InChIInChI=1S/C22H46N.BrH/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(3,4)6-2;/h13-14H,5-12,15-22H2,1-4H3;1H/q+1;/p-1
InChIKeyBFDFJIJWIIIZJB-UHFFFAOYSA-M
XLogP4.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.52
LogP ≤ 54.12
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

dimethyl-bis(octadec-9-enyl)azanium hydroxide
CID 173237663
dimethyl(dioctadecyl)azanium;dodecyl-ethyl-dimethylazanium;dibromide
CID 175504473
dimethyl-[(9Z,12Z)-octadeca-9,12-dienyl]-[(Z)-octadec-9-enyl]azanium
CID 88625479
dodecyl-ethyl-dimethylazanium;hydrate
CID 175307815
bis[(9Z,12Z,27Z)-hexatriaconta-9,12,27-trienyl]-dimethylazanium chloride
CID 139678890
diethyl-methyl-[(Z)-octadec-9-enyl]azanium chloride
CID 88520023
trimethyl-[(E)-octadec-9-enyl]azanium hydroxide
CID 87880829
docosyl-dimethyl-octylazanium bromide
CID 71367843
6-[dimethyl(octadecyl)azaniumyl]hexyl-hexyl-dimethylazanium dibromide
CID 175685910
6-[dimethyl(nonadecyl)azaniumyl]hexyl-dimethyl-nonadecylazanium dibromide
CID 154726412
decyl-[4-[decyl(dimethyl)azaniumyl]butyl]-dimethylazanium dibromide
CID 12958279
nonacos-6-ene
CID 25200821

Frequently Asked Questions

What is the IUPAC name of ethyl-dimethyl-octadec-9-enylazanium bromide?
The IUPAC name of ethyl-dimethyl-octadec-9-enylazanium bromide (CID 22958) is ethyl-dimethyl-octadec-9-enylazanium bromide.
What is the SMILES notation for ethyl-dimethyl-octadec-9-enylazanium bromide?
The canonical SMILES for ethyl-dimethyl-octadec-9-enylazanium bromide is CCCCCCCCC=CCCCCCCCC[N+](C)(C)CC.[Br-].
What is the InChIKey of ethyl-dimethyl-octadec-9-enylazanium bromide?
The InChIKey is BFDFJIJWIIIZJB-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H46N.BrH/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(3,4)6-2;/h13-14H,5-12,15-22H2,1-4H3;1H/q+1;/p-1.
What are the key properties of ethyl-dimethyl-octadec-9-enylazanium bromide?
ethyl-dimethyl-octadec-9-enylazanium bromide has a molecular weight of 404.52 g/mol, XLogP of 4.12, 17 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-dimethyl-octadec-9-enylazanium bromide is sourced from PubChem (CID 22958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).