tetrasodium 2-(3-carboxylato-N-octadecyl-3-sulfonatopropanamido)butanedioate

• ChemBase ID: 130750
• Molecular Formular: C26H43NNa4O10S
• Molecular Mass: 653.6444
• Monoisotopic Mass: 653.21984471
• SMILES: CCCCCCCCCCCCCCCCCCN(C(CC(=O)[O-])C(=O)[O-])C(=O)CC(C(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]
• Canonical SMILES: CCCCCCCCCCCCCCCCCCN(C(C(=O)[O-])CC(=O)[O-])C(=O)CC(S(=O)(=O)[O-])C(=O)[O-].[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C26H47NO10S.4Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27(21(25(31)32)19-24(29)30)23(28)20-22(26(33)34)38(35,36)37;;;;/h21-22H,2-20H2,1H3,(H,29,30)(H,31,32)(H,33,34)(H,35,36,37);;;;/q;4*+1/p-4
• InChIKey: XZPMQCKVOWVETG-UHFFFAOYSA-J

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrasodium 2-(3-carboxylato-N-octadecyl-3-sulfonatopropanamido)butanedioate
• IUPAC Traditional name: tetrasodium 2-(3-carboxylato-N-octadecyl-3-sulfonatopropanamido)butanedioate
• Synonyms: Aerosol® 22

Database IDs

• MDL Number: MFCD00053625
• PubChem SID: 162225028; 24891492
• PubChem CID: 38164

CALCULATED PROPERTIES

• Acid pKa: -1.1629649
• H Acceptors: 10
• H Donor: 0
• LogD (pH = 5.5): -1.5633122
• LogD (pH = 7.4): -5.9218836
• Log P: 4.2858768
• Molar Refractivity: 171.4235 cm^3
• Polarizability: 55.71603 Å^3
• Polar Surface Area: 197.9 Å^2
• Rotatable Bonds: 25
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: 129.2 °F; 54 °C
• Density: 1.12 g/mL at 25 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 1170
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-36-53
• Safety Statements: 26
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H319-H413
• GHS Precautionary statements: P305 + P351 + P338
• RID/ADR: UN 1170 3/PG 3

DETAILS

Sigma Aldrich - A9753

包装
100, 500 mL in glass bottle
法律信息
Aerosol 注册商标 Cytec Technology Corp.