nonan-5-yl 11-{[2-(4-{[8-(dimethylamino)-12H-10-oxa-5-azatetraphen-12-ylidene]amino}phenyl)acetyl]oxy}undecanoate

• ChemBase ID: 158389
• Molecular Formular: C46H59N3O5
• Molecular Mass: 733.97776
• Monoisotopic Mass: 733.445472
• SMILES: CCCCC(CCCC)OC(=O)CCCCCCCCCCOC(=O)Cc1ccc(cc1)/N=c/1\cc2oc3cc(ccc3nc2c2c1cccc2)N(C)C
• Canonical SMILES: CCCCC(OC(=O)CCCCCCCCCCOC(=O)Cc1ccc(cc1)/N=c/1\cc2oc3cc(ccc3nc2c2c1cccc2)N(C)C)CCCC
• InChI: InChI=1S/C46H59N3O5/c1-5-7-19-37(20-8-6-2)53-44(50)23-15-13-11-9-10-12-14-18-30-52-45(51)31-34-24-26-35(27-25-34)47-41-33-43-46(39-22-17-16-21-38(39)41)48-40-29-28-36(49(3)4)32-42(40)54-43/h16-17,21-22,24-29,32-33,37H,5-15,18-20,23,30-31H2,1-4H3
• InChIKey: SWOXJPWUWJDGGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: nonan-5-yl 11-{[2-(4-{[8-(dimethylamino)-12H-10-oxa-5-azatetraphen-12-ylidene]amino}phenyl)acetyl]oxy}undecanoate
• IUPAC Traditional name: nonan-5-yl 11-{[2-(4-{[8-(dimethylamino)-10-oxa-5-azatetraphen-12-ylidene]amino}phenyl)acetyl]oxy}undecanoate
• Synonyms: ETH 2439; 9-Dimethylamino-5-[4-(16-butyl-2,14-dioxo-3,15-dioxaeicosyl)phenylimino]benzo[a]phenoxazine; Chromoionophore II; 9-二甲氨基-5-[4-(16-丁基-2,14-二氧代-3,15-二氧杂二十烷基)苯基亚氨基]苯并[a]吩噁嗪; 生色离子载体 II

Database IDs

• CAS Number: 136499-31-5
• MDL Number: MFCD00213936
• Beilstein Number: 6626911
• PubChem SID: 162252525; 24856408
• PubChem CID: 4403212

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 11.922407
• LogD (pH = 7.4): 11.923952
• Log P: 11.923971
• Molar Refractivity: 223.4835 cm^3
• Polarizability: 84.12369 Å^3
• Polar Surface Area: 89.79 Å^2
• Rotatable Bonds: 24
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: Selectophore™
• Empirical Formula (Hill Notation): C46H59N3O5

DETAILS

Sigma Aldrich - 27087

Application
Assay of Na+ activity with solvent polymeric optode membrane prepared with ETH 2439 and sodium ionophore V; Assay of Ca2+ activity with solvent polymeric optode membranes prepared from ETH 2439 and calcium ionophore I
General description
Visit our Sensor Applications portal to learn more.
Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH