N-heptyl-N'-(8-{2-[heptyl(methyl)carbamoyl]-N-(8-{2-[heptyl(methyl)carbamoyl]acetamido}octyl)acetamido}octyl)-N''-methylpropanediamide

• ChemBase ID: 158390
• Molecular Formular: C49H94N6O6
• Molecular Mass: 863.30726
• Monoisotopic Mass: 862.72348476
• SMILES: CCCCCCCN(C)C(=O)CC(=O)NCCCCCCCCN(CCCCCCCCNC(=O)CC(=O)N(C)CCCCCCC)C(=O)CC(=O)N(C)CCCCCCC
• Canonical SMILES: CCCCCCCN(C(=O)CC(=O)N(CCCCCCCCNC(=O)CC(=O)N(CCCCCCC)C)CCCCCCCCNC(=O)CC(=O)N(CCCCCCC)C)C
• InChI: InChI=1S/C49H94N6O6/c1-7-10-13-22-29-36-52(4)46(58)41-44(56)50-34-27-20-16-18-25-32-39-55(49(61)43-48(60)54(6)38-31-24-15-12-9-3)40-33-26-19-17-21-28-35-51-45(57)42-47(59)53(5)37-30-23-14-11-8-2/h7-43H2,1-6H3,(H,50,56)(H,51,57)
• InChIKey: JYBGTBZZVHYIJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-heptyl-N'-(8-{2-[heptyl(methyl)carbamoyl]-N-(8-{2-[heptyl(methyl)carbamoyl]acetamido}octyl)acetamido}octyl)-N''-methylpropanediamide
• IUPAC Traditional name: N-heptyl-N'-(8-{2-[heptyl(methyl)carbamoyl]-N-(8-{2-[heptyl(methyl)carbamoyl]acetamido}octyl)acetamido}octyl)-N''-methylpropanediamide
• Synonyms: ETH 7025; N,N′,N′′-Tris[3-(heptylmethylamino)-3-oxopropionyl]-8,8′-iminodioctylamine; Magnesium ionophore IV; N,N′,N′′-三[3-(庚基甲氨基)-3-氧代丙酰]-8,8′-亚氨基二辛胺; 镁离子载体 IV

Database IDs

• CAS Number: 135734-39-3
• EC Number: 203-726-8
• MDL Number: MFCD00144716
• PubChem SID: 162252526; 24882359
• PubChem CID: 3693608

CALCULATED PROPERTIES

• Acid pKa: 12.179727
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 8.742712
• LogD (pH = 7.4): 8.742705
• Log P: 8.742712
• Molar Refractivity: 251.7834 cm^3
• Polarizability: 98.225845 Å^3
• Polar Surface Area: 139.44 Å^2
• Rotatable Bonds: 42
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: 1.4 °F; -17 °C

Safety Information

• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 2056
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-19-36/37
• Safety Statements: 16-29-33
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H319-H335
• GHS Precautionary statements: P210-P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2056 3/PG 2
• Supplemental Hazard Statements: May form explosive peroxides.

Product Information

• Grade: Selectophore™
• Quality: function tested
• Empirical Formula (Hill Notation): C49H94N6O6

DETAILS

Sigma Aldrich - 63088

Application
Very lipophilic magnesium ionophore; assay of Mg2+-activity in human blood serum with an optimized liquid polymer membrane electrode
General description
Visit our Sensor Applications portal to learn more.
Physical form
solution in 0.5 mL tetrahydrofuran
Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH