benzyl(triethyl)azanium;2-methylprop-2-ene-1-sulfonate

C17H29NO3S — CID 19803329

IUPACbenzyl(triethyl)azanium;2-methylprop-2-ene-1-sulfonate
SMILESC=C(C)CS(=O)(=O)[O-].CC[N+](CC)(CC)Cc1ccccc1
InChIInChI=1S/C13H22N.C4H8O3S/c1-4-14(5-2,6-3)12-13-10-8-7-9-11-13;1-4(2)3-8(5,6)7/h7-11H,4-6,12H2,1-3H3;1,3H2,2H3,(H,5,6,7)/q+1;/p-1
InChIKeyLARGTHREAYSKLG-UHFFFAOYSA-M
MW327.49 g/mol
LogP3.17
Rot. Bonds7

About benzyl(triethyl)azanium;2-methylprop-2-ene-1-sulfonate

benzyl(triethyl)azanium;2-methylprop-2-ene-1-sulfonate (PubChem CID 19803329) has the molecular formula C17H29NO3S and a molecular weight of 327.49 g/mol. Its IUPAC name is benzyl(triethyl)azanium;2-methylprop-2-ene-1-sulfonate.

Molecular Properties

Compound Namebenzyl(triethyl)azanium;2-methylprop-2-ene-1-sulfonate
PubChem CID19803329
Molecular FormulaC17H29NO3S
Molecular Weight327.49 g/mol
Exact Mass327.19
IUPAC Namebenzyl(triethyl)azanium;2-methylprop-2-ene-1-sulfonate
SMILESC=C(C)CS(=O)(=O)[O-].CC[N+](CC)(CC)Cc1ccccc1
InChIInChI=1S/C13H22N.C4H8O3S/c1-4-14(5-2,6-3)12-13-10-8-7-9-11-13;1-4(2)3-8(5,6)7/h7-11H,4-6,12H2,1-3H3;1,3H2,2H3,(H,5,6,7)/q+1;/p-1
InChIKeyLARGTHREAYSKLG-UHFFFAOYSA-M
XLogP3.17
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.49
LogP ≤ 53.17
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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Related Compounds

azanium;benzyl(triethyl)azanium;hydrogen sulfate
CID 172746378
benzyl(triethyl)azanium;hydrogen carbonate
CID 29687
tris(benzyl(triethyl)azanium);tribromide
CID 86596066
azane;benzyl(triethyl)azanium;hydrofluoride
CID 174537374
potassium;benzyl(triethyl)azanium;carbonic acid;hydride;hydrobromide
CID 174844713
bis(benzyl(triethyl)azanium);phthalate
CID 21225163
bis(benzyl(triethyl)azanium);terephthalate
CID 21225187
benzyl(tripropyl)azanium;hydrogen sulfate
CID 19980668
benzyl(triethyl)azanium;benzyl(trimethyl)azanium;dichloride
CID 141447337
benzyl-ethyl-bis(prop-2-enyl)azanium;methyl sulfate
CID 87531454
azane;benzyl(triethyl)azanium;bromide;dihydrobromide
CID 172701063
benzyl(tributyl)azanium;ethanesulfonate
CID 87092693

Frequently Asked Questions

What is the IUPAC name of benzyl(triethyl)azanium;2-methylprop-2-ene-1-sulfonate?
The IUPAC name of benzyl(triethyl)azanium;2-methylprop-2-ene-1-sulfonate (CID 19803329) is benzyl(triethyl)azanium;2-methylprop-2-ene-1-sulfonate.
What is the SMILES notation for benzyl(triethyl)azanium;2-methylprop-2-ene-1-sulfonate?
The canonical SMILES for benzyl(triethyl)azanium;2-methylprop-2-ene-1-sulfonate is C=C(C)CS(=O)(=O)[O-].CC[N+](CC)(CC)Cc1ccccc1.
What is the InChIKey of benzyl(triethyl)azanium;2-methylprop-2-ene-1-sulfonate?
The InChIKey is LARGTHREAYSKLG-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H22N.C4H8O3S/c1-4-14(5-2,6-3)12-13-10-8-7-9-11-13;1-4(2)3-8(5,6)7/h7-11H,4-6,12H2,1-3H3;1,3H2,2H3,(H,5,6,7)/q+1;/p-1.
What are the key properties of benzyl(triethyl)azanium;2-methylprop-2-ene-1-sulfonate?
benzyl(triethyl)azanium;2-methylprop-2-ene-1-sulfonate has a molecular weight of 327.49 g/mol, XLogP of 3.17, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl(triethyl)azanium;2-methylprop-2-ene-1-sulfonate is sourced from PubChem (CID 19803329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).