butyl(triethyl)azanium;prop-2-ene-1-sulfonate

C13H29NO3S — CID 88537004

IUPACbutyl(triethyl)azanium;prop-2-ene-1-sulfonate
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;/p-1
InChIKeyORPJCNMCHSUGPG-UHFFFAOYSA-M
MW279.45 g/mol
LogP2.38
Rot. Bonds8

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

butyl(triethyl)azanium;prop-2-ene-1-sulfonate (PubChem CID 88537004) has the molecular formula C13H29NO3S and a molecular weight of 279.45 g/mol. Its IUPAC name is butyl(triethyl)azanium;prop-2-ene-1-sulfonate.

Molecular Properties

Compound Namebutyl(triethyl)azanium;prop-2-ene-1-sulfonate
PubChem CID88537004
Molecular FormulaC13H29NO3S
Molecular Weight279.45 g/mol
Exact Mass279.19
IUPAC Namebutyl(triethyl)azanium;prop-2-ene-1-sulfonate
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;/p-1
InChIKeyORPJCNMCHSUGPG-UHFFFAOYSA-M
XLogP2.38
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.45
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-sulfonate?
The IUPAC name of butyl(triethyl)azanium;prop-2-ene-1-sulfonate (CID 88537004) is butyl(triethyl)azanium;prop-2-ene-1-sulfonate.
What is the SMILES notation for butyl(triethyl)azanium;prop-2-ene-1-sulfonate?
The canonical SMILES for butyl(triethyl)azanium;prop-2-ene-1-sulfonate is C=CCS(=O)(=O)[O-].CCCC[N+](CC)(CC)CC.
What is the InChIKey of butyl(triethyl)azanium;prop-2-ene-1-sulfonate?
The InChIKey is ORPJCNMCHSUGPG-UHFFFAOYSA-M. 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;/p-1.
What are the key properties of butyl(triethyl)azanium;prop-2-ene-1-sulfonate?
butyl(triethyl)azanium;prop-2-ene-1-sulfonate has a molecular weight of 279.45 g/mol, XLogP of 2.38, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl(triethyl)azanium;prop-2-ene-1-sulfonate is sourced from PubChem (CID 88537004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).