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

• ChemBase ID: 156356
• Molecular Formular: C23H35N3O2S4
• Molecular Mass: 513.8029
• Monoisotopic Mass: 513.16121138
• SMILES: CN(C)c1cccc2c1cccc2S(=O)(=O)NCCCN1CCSCCSCCSCC1
• Canonical SMILES: CN(c1cccc2c1cccc2S(=O)(=O)NCCCN1CCSCCSCCSCC1)C
• InChI: InChI=1S/C23H35N3O2S4/c1-25(2)22-8-3-7-21-20(22)6-4-9-23(21)32(27,28)24-10-5-11-26-12-14-29-16-18-31-19-17-30-15-13-26/h3-4,6-9,24H,5,10-19H2,1-2H3
• InChIKey: YRWREHMXXVFHIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(dimethylamino)-N-[3-(1,4,7-trithia-10-azacyclododecan-10-yl)propyl]naphthalene-1-sulfonamide
• IUPAC Traditional name: 5-(dimethylamino)-N-[3-(1,4,7-trithia-10-azacyclododecan-10-yl)propyl]naphthalene-1-sulfonamide
• Synonyms: [12]aneNS3; N-[3-(1,4,7-Trithia-10-aza-10-cyclododecyl)propyl]dansylamide; 10-[3-(Dansylamido)propyl]-1,4,7-trithia-10-azacyclododecane; N-[3-(1,4,7-三硫杂-10-氮杂-10-环十二烷基)丙基]丹磺酰胺; 10-[3-(丹磺酰氨基)丙基]-1,4,7-三硫杂-10-氮杂环十二烷

Database IDs

• CAS Number: 868365-96-2
• MDL Number: MFCD09265210
• Beilstein Number: 10212902
• PubChem SID: 162250494; 24889301
• PubChem CID: 16218738

CALCULATED PROPERTIES

• Acid pKa: 9.924041
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6372084
• LogD (pH = 7.4): 2.46169
• Log P: 3.2845542
• Molar Refractivity: 146.8942 cm^3
• Polarizability: 58.17915 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• GHS Hazard statements: H413
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥95.0%
• Grade: Selectophore™
• Empirical Formula (Hill Notation): C23H35N3O2S4

DETAILS

Sigma Aldrich - 89998

Application
Selective fluoroionophore for Ag+, measuring range 1.7x10-2 - 5.0x10-7 mol/L1.
General description
Visit our Sensor Applications portal to learn more.
Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH