dibutyl-octadecyl-prop-2-enylazanium

C29H60N+ — CID 87194444

IUPACdibutyl-octadecyl-prop-2-enylazanium
SMILESC=CC[N+](CCCC)(CCCC)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C29H60N/c1-5-9-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-30(26-8-4,27-10-6-2)28-11-7-3/h8H,4-7,9-29H2,1-3H3/q+1
InChIKeyYMZADUNAOIRXHZ-UHFFFAOYSA-N
MW422.81 g/mol
LogP9.85
Rot. Bonds25

About dibutyl-octadecyl-prop-2-enylazanium

dibutyl-octadecyl-prop-2-enylazanium (PubChem CID 87194444) has the molecular formula C29H60N+ and a molecular weight of 422.81 g/mol. Its IUPAC name is dibutyl-octadecyl-prop-2-enylazanium.

Molecular Properties

Compound Namedibutyl-octadecyl-prop-2-enylazanium
PubChem CID87194444
Molecular FormulaC29H60N+
Molecular Weight422.81 g/mol
Exact Mass422.47
IUPAC Namedibutyl-octadecyl-prop-2-enylazanium
SMILESC=CC[N+](CCCC)(CCCC)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C29H60N/c1-5-9-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-30(26-8-4,27-10-6-2)28-11-7-3/h8H,4-7,9-29H2,1-3H3/q+1
InChIKeyYMZADUNAOIRXHZ-UHFFFAOYSA-N
XLogP9.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds25
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.81
LogP ≤ 59.85
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-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
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
prop-2-ene-1-sulfonate;trioctyl(prop-2-enyl)azanium
CID 122446336
tributyl(hexadecyl)azanium
CID 3083031
tributyl(triacontyl)azanium
CID 153322884

Frequently Asked Questions

What is the IUPAC name of dibutyl-octadecyl-prop-2-enylazanium?
The IUPAC name of dibutyl-octadecyl-prop-2-enylazanium (CID 87194444) is dibutyl-octadecyl-prop-2-enylazanium.
What is the SMILES notation for dibutyl-octadecyl-prop-2-enylazanium?
The canonical SMILES for dibutyl-octadecyl-prop-2-enylazanium is C=CC[N+](CCCC)(CCCC)CCCCCCCCCCCCCCCCCC.
What is the InChIKey of dibutyl-octadecyl-prop-2-enylazanium?
The InChIKey is YMZADUNAOIRXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H60N/c1-5-9-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-30(26-8-4,27-10-6-2)28-11-7-3/h8H,4-7,9-29H2,1-3H3/q+1.
What are the key properties of dibutyl-octadecyl-prop-2-enylazanium?
dibutyl-octadecyl-prop-2-enylazanium has a molecular weight of 422.81 g/mol, XLogP of 9.85, 25 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl-octadecyl-prop-2-enylazanium is sourced from PubChem (CID 87194444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).