dibutyl-dodecyl-prop-2-enylazanium bromide

C23H48BrN — CID 22348531

IUPACdibutyl-dodecyl-prop-2-enylazanium bromide
SMILESC=CC[N+](CCCC)(CCCC)CCCCCCCCCCCC.[Br-]
InChIInChI=1S/C23H48N.BrH/c1-5-9-12-13-14-15-16-17-18-19-23-24(20-8-4,21-10-6-2)22-11-7-3;/h8H,4-7,9-23H2,1-3H3;1H/q+1;/p-1
InChIKeyGTDWWQUAMDEAPY-UHFFFAOYSA-M
MW418.55 g/mol
LogP4.51
Rot. Bonds19

About dibutyl-dodecyl-prop-2-enylazanium bromide

dibutyl-dodecyl-prop-2-enylazanium bromide (PubChem CID 22348531) has the molecular formula C23H48BrN and a molecular weight of 418.55 g/mol. Its IUPAC name is dibutyl-dodecyl-prop-2-enylazanium bromide.

Molecular Properties

Compound Namedibutyl-dodecyl-prop-2-enylazanium bromide
PubChem CID22348531
Molecular FormulaC23H48BrN
Molecular Weight418.55 g/mol
Exact Mass417.30
IUPAC Namedibutyl-dodecyl-prop-2-enylazanium bromide
SMILESC=CC[N+](CCCC)(CCCC)CCCCCCCCCCCC.[Br-]
InChIInChI=1S/C23H48N.BrH/c1-5-9-12-13-14-15-16-17-18-19-23-24(20-8-4,21-10-6-2)22-11-7-3;/h8H,4-7,9-23H2,1-3H3;1H/q+1;/p-1
InChIKeyGTDWWQUAMDEAPY-UHFFFAOYSA-M
XLogP4.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds19
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.55
LogP ≤ 54.51
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-octadecyl-prop-2-enylazanium
CID 87194444
dioctyl-bis(prop-2-enyl)azanium bromide
CID 19847234
bis(prop-2-enyl)-di(undecyl)azanium
CID 101038500
di(nonadecyl)-bis(prop-2-enyl)azanium chloride
CID 168918662
pentyl-tris(prop-2-enyl)azanium
CID 87393488
tributyl(prop-2-enyl)azanium chloride
CID 3024222
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(octacosyl)azanium bromide
CID 153322850
tributyl(dodecyl)azanium bromide
CID 19858509
dibutyl(dihexadecyl)azanium bromide
CID 87776722

Frequently Asked Questions

What is the IUPAC name of dibutyl-dodecyl-prop-2-enylazanium bromide?
The IUPAC name of dibutyl-dodecyl-prop-2-enylazanium bromide (CID 22348531) is dibutyl-dodecyl-prop-2-enylazanium bromide.
What is the SMILES notation for dibutyl-dodecyl-prop-2-enylazanium bromide?
The canonical SMILES for dibutyl-dodecyl-prop-2-enylazanium bromide is C=CC[N+](CCCC)(CCCC)CCCCCCCCCCCC.[Br-].
What is the InChIKey of dibutyl-dodecyl-prop-2-enylazanium bromide?
The InChIKey is GTDWWQUAMDEAPY-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H48N.BrH/c1-5-9-12-13-14-15-16-17-18-19-23-24(20-8-4,21-10-6-2)22-11-7-3;/h8H,4-7,9-23H2,1-3H3;1H/q+1;/p-1.
What are the key properties of dibutyl-dodecyl-prop-2-enylazanium bromide?
dibutyl-dodecyl-prop-2-enylazanium bromide has a molecular weight of 418.55 g/mol, XLogP of 4.51, 19 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl-dodecyl-prop-2-enylazanium bromide is sourced from PubChem (CID 22348531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).