3-(Dimethyl-oCtylazaniumyl)propane-1-sulfonate

Inquiry

Molecular Formula:

C13H29NO3S

Molecular Weight:

279.44

CAS Number:

15178-76-4

Catalog Number:

15178-76-4

Product Information

Molecular Formula:

C13H29NO3S

Molecular Weight:

279.44

Description

3-(N,N-Dimethyloctylammonio)propanesulfonate has been used in a study to assess correlations between surrogate nitrogenous organic precursors and C-, N-DBP formation. It has also been used in a study to investigate DNA binding site discrimination.

Synonyms

SB3-8; SB-8; SULFOBETAINE-8; RALUFON (R) DO; N-OCTYL-N,N-DIMETHYL-3-AMMONIO-1-PROPANESULFONATE; N,N-DIMETHYL-N-OCTYL-N-(3-SULFOPROPYL)AMMONIUM BETAINE

IUPAC Name

3-[dimethyl(octyl)azaniumyl]propane-1-sulfonate

Canonical SMILES

CCCCCCCC[N+](C)(C)CCCS(=O)(=O)[O-]

InChI

InChI=1S/C13H29NO3S/c1-4-5-6-7-8-9-11-14(2,3)12-10-13-18(15,16)17/h4-13H2,1-3H3

InChI Key

QZRAABPTWGFNIU-UHFFFAOYSA-N

Melting Point

212-215°C(lit.)

Flash Point

230 °F

Purity

Purity >98%

Appearance

White solid

Storage

2-8°C

Computed Properties

XLogP3

2.9

Hydrogen Bond Donor Count

Hydrogen Bond Acceptor Count

Rotatable Bond Count

Exact Mass

279.18681496 g/mol

Monoisotopic Mass

279.18681496 g/mol

Topological Polar Surface Area

65.6Å²

Heavy Atom Count

Formal Charge

Complexity

281

Isotope Atom Count

Defined Atom Stereocenter Count

Undefined Atom Stereocenter Count

Defined Bond Stereocenter Count

Undefined Bond Stereocenter Count

Covalently-Bonded Unit Count

Compound Is Canonicalized

Yes

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The molarity calculator equation

Mass (g) = Concentration (mol/L) × Volume (L) × Molecular Weight (g/mol)

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The dilution calculator equation

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This equation is commonly abbreviated as: C₁V₁ = C₂V₂

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3-(Dimethyl-oCtylazaniumyl)propane-1-sulfonate

Product Information

Computed Properties

Patents

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