benzyl(dimethyl)azanium;propane-1-sulfonate

C12H21NO3S — CID 22217691

IUPACbenzyl(dimethyl)azanium;propane-1-sulfonate
SMILESCCCS(=O)(=O)[O-].C[NH+](C)Cc1ccccc1
InChIInChI=1S/C9H13N.C3H8O3S/c1-10(2)8-9-6-4-3-5-7-9;1-2-3-7(4,5)6/h3-7H,8H2,1-2H3;2-3H2,1H3,(H,4,5,6)
InChIKeyKVAWKSIMYXQBIM-UHFFFAOYSA-N
MW259.37 g/mol
LogP0.27
Rot. Bonds4

About benzyl(dimethyl)azanium;propane-1-sulfonate

benzyl(dimethyl)azanium;propane-1-sulfonate (PubChem CID 22217691) has the molecular formula C12H21NO3S and a molecular weight of 259.37 g/mol. Its IUPAC name is benzyl(dimethyl)azanium;propane-1-sulfonate.

Molecular Properties

Compound Namebenzyl(dimethyl)azanium;propane-1-sulfonate
PubChem CID22217691
Molecular FormulaC12H21NO3S
Molecular Weight259.37 g/mol
Exact Mass259.12
IUPAC Namebenzyl(dimethyl)azanium;propane-1-sulfonate
SMILESCCCS(=O)(=O)[O-].C[NH+](C)Cc1ccccc1
InChIInChI=1S/C9H13N.C3H8O3S/c1-10(2)8-9-6-4-3-5-7-9;1-2-3-7(4,5)6/h3-7H,8H2,1-2H3;2-3H2,1H3,(H,4,5,6)
InChIKeyKVAWKSIMYXQBIM-UHFFFAOYSA-N
XLogP0.27
TPSA61.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

benzyl(dimethyl)azanium phenoxide
CID 88771722
lithium propane-1-sulfonate
CID 131984534
nonyl(2-phenylethyl)sulfanium;propane-1-sulfonate
CID 159547812
potassium propane-1-sulfonate
CID 23693600
cerium(3+);tris(propane-1-sulfonate)
CID 159815250
CID 172823664
CID 172823664
disodium;undecylbenzene;sulfate
CID 159605897
sodium;methanethiol;propane-1-sulfonate
CID 175220248
(4-ethenylphenyl)-dimethylazanium;propane-1-sulfonate
CID 176915238
cerium(3+);phenylmethanesulfonate
CID 141496553
sodium;formamide;propane-1-sulfonate
CID 175799475
benzyl(tripropyl)azanium;hydrogen sulfate
CID 19980668

Frequently Asked Questions

What is the IUPAC name of benzyl(dimethyl)azanium;propane-1-sulfonate?
The IUPAC name of benzyl(dimethyl)azanium;propane-1-sulfonate (CID 22217691) is benzyl(dimethyl)azanium;propane-1-sulfonate.
What is the SMILES notation for benzyl(dimethyl)azanium;propane-1-sulfonate?
The canonical SMILES for benzyl(dimethyl)azanium;propane-1-sulfonate is CCCS(=O)(=O)[O-].C[NH+](C)Cc1ccccc1.
What is the InChIKey of benzyl(dimethyl)azanium;propane-1-sulfonate?
The InChIKey is KVAWKSIMYXQBIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N.C3H8O3S/c1-10(2)8-9-6-4-3-5-7-9;1-2-3-7(4,5)6/h3-7H,8H2,1-2H3;2-3H2,1H3,(H,4,5,6).
What are the key properties of benzyl(dimethyl)azanium;propane-1-sulfonate?
benzyl(dimethyl)azanium;propane-1-sulfonate has a molecular weight of 259.37 g/mol, XLogP of 0.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl(dimethyl)azanium;propane-1-sulfonate is sourced from PubChem (CID 22217691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).