N-Dodecyl-N,N-dimethyl-3-ammonio-1-propanesulfonate

Catalog Number

ACM14933085-2

CAS

14933-08-5

Structure

Synonyms

N,N-Dimethyl-1-N-(3-sulfopropyl)-1-dodecanaminium hydroxide, inner salt

IUPAC Name

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

Molecular Weight

335.5

Molecular Formula

C17H37NO3S

Canonical SMILES

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

InChI

InChI=1S/C17H37NO3S/c1-4-5-6-7-8-9-10-11-12-13-15-18(2,3)16-14-17-22(19,20)21/h4-17H2,1-3H3

InChI Key

IZWSFJTYBVKZNK-UHFFFAOYSA-N

Melting Point

255 °C

Flash Point

>100 °C

Purity

≥98%

Solubility

≥30% (in water at 20 °C)

Appearance

White powder

Complexity

334

Covalently-Bonded Unit Count

1

EC Number

239-002-3

Exact Mass

335.24941522

Heavy Atom Count

22

Linear Formula

CH3(CH2)11N+(CH3)2CH2CH2CH2SO3-

MDL Number

MFCD00036909

Monoisotopic Mass

335.24941522

REAXYS Number

4145308

Topological Polar Surface Area

65.6 Ų

• Catalog Number: ACM14933085-2
• CAS: 14933-08-5
• Synonyms: N,N-Dimethyl-1-N-(3-sulfopropyl)-1-dodecanaminium hydroxide, inner salt
• IUPAC Name: 3-[dodecyl(dimethyl)azaniumyl]propane-1-sulfonate
• Molecular Weight: 335.5
• Molecular Formula: C17H37NO3S
• Canonical SMILES: CCCCCCCCCCCC[N+](C)(C)CCCS(=O)(=O)[O-]
• InChI: InChI=1S/C17H37NO3S/c1-4-5-6-7-8-9-10-11-12-13-15-18(2,3)16-14-17-22(19,20)21/h4-17H2,1-3H3
• InChI Key: IZWSFJTYBVKZNK-UHFFFAOYSA-N
• Melting Point: 255 °C
• Flash Point: >100 °C
• Purity: ≥98%
• Solubility: ≥30% (in water at 20 °C)
• Appearance: White powder
• Complexity: 334
• Covalently-Bonded Unit Count: 1
• EC Number: 239-002-3
• Exact Mass: 335.24941522
• Heavy Atom Count: 22
• Linear Formula: CH3(CH2)11N+(CH3)2CH2CH2CH2SO3-
• MDL Number: MFCD00036909
• Monoisotopic Mass: 335.24941522
• REAXYS Number: 4145308
• Topological Polar Surface Area: 65.6 Ų