butyl(triethyl)azanium;prop-2-ene-1-sulfonic acid

C13H30NO3S+ — CID 88537005

IUPACbutyl(triethyl)azanium;prop-2-ene-1-sulfonic acid
SMILESC=CCS(=O)(=O)O.CCCC[N+](CC)(CC)CC
InChIInChI=1S/C10H24N.C3H6O3S/c1-5-9-10-11(6-2,7-3)8-4;1-2-3-7(4,5)6/h5-10H2,1-4H3;2H,1,3H2,(H,4,5,6)/q+1;
InChIKeyORPJCNMCHSUGPG-UHFFFAOYSA-N
MW280.45 g/mol
LogP2.72
Rot. Bonds8

About butyl(triethyl)azanium;prop-2-ene-1-sulfonic acid

butyl(triethyl)azanium;prop-2-ene-1-sulfonic acid (PubChem CID 88537005) has the molecular formula C13H30NO3S+ and a molecular weight of 280.45 g/mol. Its IUPAC name is butyl(triethyl)azanium;prop-2-ene-1-sulfonic acid.

Molecular Properties

Compound Namebutyl(triethyl)azanium;prop-2-ene-1-sulfonic acid
PubChem CID88537005
Molecular FormulaC13H30NO3S+
Molecular Weight280.45 g/mol
Exact Mass280.19
IUPAC Namebutyl(triethyl)azanium;prop-2-ene-1-sulfonic acid
SMILESC=CCS(=O)(=O)O.CCCC[N+](CC)(CC)CC
InChIInChI=1S/C10H24N.C3H6O3S/c1-5-9-10-11(6-2,7-3)8-4;1-2-3-7(4,5)6/h5-10H2,1-4H3;2H,1,3H2,(H,4,5,6)/q+1;
InChIKeyORPJCNMCHSUGPG-UHFFFAOYSA-N
XLogP2.72
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.45
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of butyl(triethyl)azanium;prop-2-ene-1-sulfonic acid?
The IUPAC name of butyl(triethyl)azanium;prop-2-ene-1-sulfonic acid (CID 88537005) is butyl(triethyl)azanium;prop-2-ene-1-sulfonic acid.
What is the SMILES notation for butyl(triethyl)azanium;prop-2-ene-1-sulfonic acid?
The canonical SMILES for butyl(triethyl)azanium;prop-2-ene-1-sulfonic acid is C=CCS(=O)(=O)O.CCCC[N+](CC)(CC)CC.
What is the InChIKey of butyl(triethyl)azanium;prop-2-ene-1-sulfonic acid?
The InChIKey is ORPJCNMCHSUGPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H24N.C3H6O3S/c1-5-9-10-11(6-2,7-3)8-4;1-2-3-7(4,5)6/h5-10H2,1-4H3;2H,1,3H2,(H,4,5,6)/q+1;.
What are the key properties of butyl(triethyl)azanium;prop-2-ene-1-sulfonic acid?
butyl(triethyl)azanium;prop-2-ene-1-sulfonic acid has a molecular weight of 280.45 g/mol, XLogP of 2.72, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl(triethyl)azanium;prop-2-ene-1-sulfonic acid is sourced from PubChem (CID 88537005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).