but-3-enyl-didodecyl-prop-2-enylazanium

C31H62N+ — CID 175155543

IUPACbut-3-enyl-didodecyl-prop-2-enylazanium
SMILESC=CCC[N+](CC=C)(CCCCCCCCCCCC)CCCCCCCCCCCC
InChIInChI=1S/C31H62N/c1-5-9-12-14-16-18-20-22-24-26-30-32(28-8-4,29-11-7-3)31-27-25-23-21-19-17-15-13-10-6-2/h7-8H,3-6,9-31H2,1-2H3/q+1
InChIKeyPORUBYRJDWYZGI-UHFFFAOYSA-N
MW448.84 g/mol
LogP10.41
Rot. Bonds27

About but-3-enyl-didodecyl-prop-2-enylazanium

but-3-enyl-didodecyl-prop-2-enylazanium (PubChem CID 175155543) has the molecular formula C31H62N+ and a molecular weight of 448.84 g/mol. Its IUPAC name is but-3-enyl-didodecyl-prop-2-enylazanium.

Molecular Properties

Compound Namebut-3-enyl-didodecyl-prop-2-enylazanium
PubChem CID175155543
Molecular FormulaC31H62N+
Molecular Weight448.84 g/mol
Exact Mass448.49
IUPAC Namebut-3-enyl-didodecyl-prop-2-enylazanium
SMILESC=CCC[N+](CC=C)(CCCCCCCCCCCC)CCCCCCCCCCCC
InChIInChI=1S/C31H62N/c1-5-9-12-14-16-18-20-22-24-26-30-32(28-8-4,29-11-7-3)31-27-25-23-21-19-17-15-13-10-6-2/h7-8H,3-6,9-31H2,1-2H3/q+1
InChIKeyPORUBYRJDWYZGI-UHFFFAOYSA-N
XLogP10.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds27
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.84
LogP ≤ 510.41
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
dibutyl-dodecyl-prop-2-enylazanium bromide
CID 22348531
bis(prop-2-enyl)-di(undecyl)azanium
CID 101038500
dioctyl-bis(prop-2-enyl)azanium bromide
CID 19847234
di(nonadecyl)-bis(prop-2-enyl)azanium chloride
CID 168918662
pentyl-tris(prop-2-enyl)azanium
CID 87393488
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
prop-2-ene-1-sulfonate;trioctyl(prop-2-enyl)azanium
CID 122446336
carboxymethyl-bis(prop-2-enyl)-undecylazanium
CID 101084862
but-3-enyl-didecyl-methylazanium chloride
CID 87084250

Frequently Asked Questions

What is the IUPAC name of but-3-enyl-didodecyl-prop-2-enylazanium?
The IUPAC name of but-3-enyl-didodecyl-prop-2-enylazanium (CID 175155543) is but-3-enyl-didodecyl-prop-2-enylazanium.
What is the SMILES notation for but-3-enyl-didodecyl-prop-2-enylazanium?
The canonical SMILES for but-3-enyl-didodecyl-prop-2-enylazanium is C=CCC[N+](CC=C)(CCCCCCCCCCCC)CCCCCCCCCCCC.
What is the InChIKey of but-3-enyl-didodecyl-prop-2-enylazanium?
The InChIKey is PORUBYRJDWYZGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H62N/c1-5-9-12-14-16-18-20-22-24-26-30-32(28-8-4,29-11-7-3)31-27-25-23-21-19-17-15-13-10-6-2/h7-8H,3-6,9-31H2,1-2H3/q+1.
What are the key properties of but-3-enyl-didodecyl-prop-2-enylazanium?
but-3-enyl-didodecyl-prop-2-enylazanium has a molecular weight of 448.84 g/mol, XLogP of 10.41, 27 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-enyl-didodecyl-prop-2-enylazanium is sourced from PubChem (CID 175155543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).