dioctyl-bis(prop-2-enyl)azanium bromide

C22H44BrN — CID 19847234

IUPACdioctyl-bis(prop-2-enyl)azanium bromide
SMILESC=CC[N+](CC=C)(CCCCCCCC)CCCCCCCC.[Br-]
InChIInChI=1S/C22H44N.BrH/c1-5-9-11-13-15-17-21-23(19-7-3,20-8-4)22-18-16-14-12-10-6-2;/h7-8H,3-6,9-22H2,1-2H3;1H/q+1;/p-1
InChIKeyHQOFSXBMJRDOHC-UHFFFAOYSA-M
MW402.51 g/mol
LogP3.90
Rot. Bonds18

About dioctyl-bis(prop-2-enyl)azanium bromide

dioctyl-bis(prop-2-enyl)azanium bromide (PubChem CID 19847234) has the molecular formula C22H44BrN and a molecular weight of 402.51 g/mol. Its IUPAC name is dioctyl-bis(prop-2-enyl)azanium bromide.

Molecular Properties

Compound Namedioctyl-bis(prop-2-enyl)azanium bromide
PubChem CID19847234
Molecular FormulaC22H44BrN
Molecular Weight402.51 g/mol
Exact Mass401.27
IUPAC Namedioctyl-bis(prop-2-enyl)azanium bromide
SMILESC=CC[N+](CC=C)(CCCCCCCC)CCCCCCCC.[Br-]
InChIInChI=1S/C22H44N.BrH/c1-5-9-11-13-15-17-21-23(19-7-3,20-8-4)22-18-16-14-12-10-6-2;/h7-8H,3-6,9-22H2,1-2H3;1H/q+1;/p-1
InChIKeyHQOFSXBMJRDOHC-UHFFFAOYSA-M
XLogP3.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds18
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.51
LogP ≤ 53.90
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

bis(prop-2-enyl)-di(undecyl)azanium
CID 101038500
di(nonadecyl)-bis(prop-2-enyl)azanium chloride
CID 168918662
dibutyl-dodecyl-prop-2-enylazanium bromide
CID 22348531
dibutyl-octadecyl-prop-2-enylazanium
CID 87194444
pentyl-tris(prop-2-enyl)azanium
CID 87393488
but-3-enyl-didodecyl-prop-2-enylazanium
CID 175155543
bis(2-hydroxyethyl)-prop-2-enyl-tetradecylazanium chloride
CID 21149748
bis(2-hydroxyethyl)-octadecyl-prop-2-enylazanium chloride
CID 3086381
tributyl(prop-2-enyl)azanium chloride
CID 3024222
trihexyl-[10-(trihexylazaniumyl)decyl]azanium dibromide
CID 86139253
dodecyl(tripentyl)azanium bromide
CID 87778568
tris(trihexyl(tetradecyl)azanium);tribromide
CID 170566569

Frequently Asked Questions

What is the IUPAC name of dioctyl-bis(prop-2-enyl)azanium bromide?
The IUPAC name of dioctyl-bis(prop-2-enyl)azanium bromide (CID 19847234) is dioctyl-bis(prop-2-enyl)azanium bromide.
What is the SMILES notation for dioctyl-bis(prop-2-enyl)azanium bromide?
The canonical SMILES for dioctyl-bis(prop-2-enyl)azanium bromide is C=CC[N+](CC=C)(CCCCCCCC)CCCCCCCC.[Br-].
What is the InChIKey of dioctyl-bis(prop-2-enyl)azanium bromide?
The InChIKey is HQOFSXBMJRDOHC-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H44N.BrH/c1-5-9-11-13-15-17-21-23(19-7-3,20-8-4)22-18-16-14-12-10-6-2;/h7-8H,3-6,9-22H2,1-2H3;1H/q+1;/p-1.
What are the key properties of dioctyl-bis(prop-2-enyl)azanium bromide?
dioctyl-bis(prop-2-enyl)azanium bromide has a molecular weight of 402.51 g/mol, XLogP of 3.90, 18 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dioctyl-bis(prop-2-enyl)azanium bromide is sourced from PubChem (CID 19847234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).