prop-2-ene-1-sulfonic acid;trimethyl(octyl)azanium

C14H32NO3S+ — CID 88536950

IUPACprop-2-ene-1-sulfonic acid;trimethyl(octyl)azanium
SMILESC=CCS(=O)(=O)O.CCCCCCCC[N+](C)(C)C
InChIInChI=1S/C11H26N.C3H6O3S/c1-5-6-7-8-9-10-11-12(2,3)4;1-2-3-7(4,5)6/h5-11H2,1-4H3;2H,1,3H2,(H,4,5,6)/q+1;
InChIKeyTUNBDZLQBWZOEK-UHFFFAOYSA-N
MW294.48 g/mol
LogP3.11
Rot. Bonds9

About prop-2-ene-1-sulfonic acid;trimethyl(octyl)azanium

prop-2-ene-1-sulfonic acid;trimethyl(octyl)azanium (PubChem CID 88536950) has the molecular formula C14H32NO3S+ and a molecular weight of 294.48 g/mol. Its IUPAC name is prop-2-ene-1-sulfonic acid;trimethyl(octyl)azanium.

Molecular Properties

Compound Nameprop-2-ene-1-sulfonic acid;trimethyl(octyl)azanium
PubChem CID88536950
Molecular FormulaC14H32NO3S+
Molecular Weight294.48 g/mol
Exact Mass294.21
IUPAC Nameprop-2-ene-1-sulfonic acid;trimethyl(octyl)azanium
SMILESC=CCS(=O)(=O)O.CCCCCCCC[N+](C)(C)C
InChIInChI=1S/C11H26N.C3H6O3S/c1-5-6-7-8-9-10-11-12(2,3)4;1-2-3-7(4,5)6/h5-11H2,1-4H3;2H,1,3H2,(H,4,5,6)/q+1;
InChIKeyTUNBDZLQBWZOEK-UHFFFAOYSA-N
XLogP3.11
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.48
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

docosyl(trimethyl)azanium;heptane-1-sulfonic acid
CID 88671952
hexyl(trimethyl)azanium;hydrogen sulfate
CID 44721199
heptadecyl(trimethyl)azanium;hydrogen sulfate
CID 172690127
N,N-dimethylmethanamine;hexadecyl(trimethyl)azanium;methanesulfonic acid
CID 174627285
hexadecyl(trimethyl)azanium;hydrogen sulfate;methanamine
CID 174832870
trimethyl(tetradecyl)azanium
CID 14251
trimethyl(pentatriacontyl)azanium
CID 118223294
trimethyl(nonatetracontyl)azanium
CID 118223275
lithium;methane;methanesulfonate;bis(trimethyl(octadecyl)azanium)
CID 160869131
ethanesulfonic acid;tridodecyl(methyl)azanium
CID 87092522
ethanesulfonic acid;tetrahexylazanium
CID 87092635
hexyl(trimethyl)azanium;pentan-1-ol;prop-1-ene
CID 174584647

Frequently Asked Questions

What is the IUPAC name of prop-2-ene-1-sulfonic acid;trimethyl(octyl)azanium?
The IUPAC name of prop-2-ene-1-sulfonic acid;trimethyl(octyl)azanium (CID 88536950) is prop-2-ene-1-sulfonic acid;trimethyl(octyl)azanium.
What is the SMILES notation for prop-2-ene-1-sulfonic acid;trimethyl(octyl)azanium?
The canonical SMILES for prop-2-ene-1-sulfonic acid;trimethyl(octyl)azanium is C=CCS(=O)(=O)O.CCCCCCCC[N+](C)(C)C.
What is the InChIKey of prop-2-ene-1-sulfonic acid;trimethyl(octyl)azanium?
The InChIKey is TUNBDZLQBWZOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H26N.C3H6O3S/c1-5-6-7-8-9-10-11-12(2,3)4;1-2-3-7(4,5)6/h5-11H2,1-4H3;2H,1,3H2,(H,4,5,6)/q+1;.
What are the key properties of prop-2-ene-1-sulfonic acid;trimethyl(octyl)azanium?
prop-2-ene-1-sulfonic acid;trimethyl(octyl)azanium has a molecular weight of 294.48 g/mol, XLogP of 3.11, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ene-1-sulfonic acid;trimethyl(octyl)azanium is sourced from PubChem (CID 88536950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).