5-(dimethylamino)-N-[3-(1-oxa-4,10-dithia-7-azacyclododecan-7-yl)propyl]naphthalene-1-sulfonamide

• ChemBase ID: 156357
• Molecular Formular: C23H35N3O3S3
• Molecular Mass: 497.7373
• Monoisotopic Mass: 497.184055
• SMILES: CN(C)c1cccc2c1cccc2S(=O)(=O)NCCCN1CCSCCOCCSCC1
• Canonical SMILES: CN(c1cccc2c1cccc2S(=O)(=O)NCCCN1CCSCCOCCSCC1)C
• InChI: InChI=1S/C23H35N3O3S3/c1-25(2)22-8-3-7-21-20(22)6-4-9-23(21)32(27,28)24-10-5-11-26-12-16-30-18-14-29-15-19-31-17-13-26/h3-4,6-9,24H,5,10-19H2,1-2H3
• InChIKey: JPXYZNIPPPSTEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(dimethylamino)-N-[3-(1-oxa-4,10-dithia-7-azacyclododecan-7-yl)propyl]naphthalene-1-sulfonamide
• IUPAC Traditional name: 5-(dimethylamino)-N-[3-(1-oxa-4,10-dithia-7-azacyclododecan-7-yl)propyl]naphthalene-1-sulfonamide
• Synonyms: [12]aneNS2O; N-[3-(1-Oxa-4,10-dithia-7-aza-7-cyclododecyl)propyl]dansylamide; 7-[3-(Dansylamido)propyl]-1-oxa-4,10-dithia-7-azacyclododecane; N-[3-(1-氧杂-4,10-二硫杂-7-氮杂-7-环十二烷基)丙基]丹磺酰胺; 7-[3-(丹磺酰氨基)丙基]-1-氧杂-4,10-二硫杂-7-氮杂环十二烷

Database IDs

• CAS Number: 850870-28-9
• MDL Number: MFCD08702663
• PubChem SID: 162250495; 24889422
• PubChem CID: 16218747

CALCULATED PROPERTIES

• Acid pKa: 9.926827
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.028960776
• LogD (pH = 7.4): 1.7874027
• Log P: 2.6858525
• Molar Refractivity: 140.6086 cm^3
• Polarizability: 55.80298 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Absorption Wavelength: Amax 251 nm ±5 nm in acetonitrile: water (4:1)

Safety Information

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

Product Information

• Purity: ≥97.0%; ≥97.0% (HPLC)
• Grade: Selectophore™
• Empirical Formula (Hill Notation): C23H35N3O3S3

DETAILS

Sigma Aldrich - 90913

Application
Selective fluoroionophore for Hg(II), measuring range 1x10-4 - 5x10-12 mol/L1.
General description
Visit our Sensor Applications portal to learn more.
Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH