prop-2-ene-1-sulfonate;trioctyl(prop-2-enyl)azanium

C30H61NO3S — CID 122446336

IUPACprop-2-ene-1-sulfonate;trioctyl(prop-2-enyl)azanium
SMILESC=CCS(=O)(=O)[O-].C=CC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C27H56N.C3H6O3S/c1-5-9-12-15-18-21-25-28(24-8-4,26-22-19-16-13-10-6-2)27-23-20-17-14-11-7-3;1-2-3-7(4,5)6/h8H,4-7,9-27H2,1-3H3;2H,1,3H2,(H,4,5,6)/q+1;/p-1
InChIKeyOERVFCKAPVTKKE-UHFFFAOYSA-M
MW515.89 g/mol
LogP8.79
Rot. Bonds25

About prop-2-ene-1-sulfonate;trioctyl(prop-2-enyl)azanium

prop-2-ene-1-sulfonate;trioctyl(prop-2-enyl)azanium (PubChem CID 122446336) has the molecular formula C30H61NO3S and a molecular weight of 515.89 g/mol. Its IUPAC name is prop-2-ene-1-sulfonate;trioctyl(prop-2-enyl)azanium.

Molecular Properties

Compound Nameprop-2-ene-1-sulfonate;trioctyl(prop-2-enyl)azanium
PubChem CID122446336
Molecular FormulaC30H61NO3S
Molecular Weight515.89 g/mol
Exact Mass515.44
IUPAC Nameprop-2-ene-1-sulfonate;trioctyl(prop-2-enyl)azanium
SMILESC=CCS(=O)(=O)[O-].C=CC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C27H56N.C3H6O3S/c1-5-9-12-15-18-21-25-28(24-8-4,26-22-19-16-13-10-6-2)27-23-20-17-14-11-7-3;1-2-3-7(4,5)6/h8H,4-7,9-27H2,1-3H3;2H,1,3H2,(H,4,5,6)/q+1;/p-1
InChIKeyOERVFCKAPVTKKE-UHFFFAOYSA-M
XLogP8.79
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds25
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.89
LogP ≤ 58.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'Sulfonic_acid_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
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
[tri(henicosyl)azaniumyl]methanesulfonate
CID 177485685
3-(trioctylazaniumyl)propane-1-sulfonate
CID 172850397

Frequently Asked Questions

What is the IUPAC name of prop-2-ene-1-sulfonate;trioctyl(prop-2-enyl)azanium?
The IUPAC name of prop-2-ene-1-sulfonate;trioctyl(prop-2-enyl)azanium (CID 122446336) is prop-2-ene-1-sulfonate;trioctyl(prop-2-enyl)azanium.
What is the SMILES notation for prop-2-ene-1-sulfonate;trioctyl(prop-2-enyl)azanium?
The canonical SMILES for prop-2-ene-1-sulfonate;trioctyl(prop-2-enyl)azanium is C=CCS(=O)(=O)[O-].C=CC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCC.
What is the InChIKey of prop-2-ene-1-sulfonate;trioctyl(prop-2-enyl)azanium?
The InChIKey is OERVFCKAPVTKKE-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H56N.C3H6O3S/c1-5-9-12-15-18-21-25-28(24-8-4,26-22-19-16-13-10-6-2)27-23-20-17-14-11-7-3;1-2-3-7(4,5)6/h8H,4-7,9-27H2,1-3H3;2H,1,3H2,(H,4,5,6)/q+1;/p-1.
What are the key properties of prop-2-ene-1-sulfonate;trioctyl(prop-2-enyl)azanium?
prop-2-ene-1-sulfonate;trioctyl(prop-2-enyl)azanium has a molecular weight of 515.89 g/mol, XLogP of 8.79, 25 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ene-1-sulfonate;trioctyl(prop-2-enyl)azanium is sourced from PubChem (CID 122446336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).