2-[5-(dimethylamino)naphthalene-1-sulfonamido]octanoic acid; cyclohexanamine

• ChemBase ID: 133900
• Molecular Formular: C26H41N3O4S
• Molecular Mass: 491.68644
• Monoisotopic Mass: 491.28177781
• SMILES: CCCCCCC(C(=O)O)NS(=O)(=O)c1cccc2c1cccc2N(C)C.C1CCC(CC1)N
• Canonical SMILES: NC1CCCCC1.CCCCCCC(C(=O)O)NS(=O)(=O)c1cccc2c1cccc2N(C)C
• InChI: InChI=1S/C20H28N2O4S.C6H13N/c1-4-5-6-7-12-17(20(23)24)21-27(25,26)19-14-9-10-15-16(19)11-8-13-18(15)22(2)3;7-6-4-2-1-3-5-6/h8-11,13-14,17,21H,4-7,12H2,1-3H3,(H,23,24);6H,1-5,7H2
• InChIKey: NTGMPUQTGBOFDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(dimethylamino)naphthalene-1-sulfonamido]octanoic acid; cyclohexanamine
• IUPAC Traditional name: 2-[5-(dimethylamino)naphthalene-1-sulfonamido]octanoic acid; cyclohexylamine
• Synonyms: Dansyl-DL-α-aminocaprylic acid cyclohexylammonium salt

Database IDs

• CAS Number: 102783-22-2
• MDL Number: MFCD00058044
• PubChem SID: 162228177
• PubChem CID: 71308737

CALCULATED PROPERTIES

• Acid pKa: 3.574566
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.3346972
• LogD (pH = 7.4): 0.9166329
• Log P: 3.0174499
• Molar Refractivity: 107.4979 cm^3
• Polarizability: 43.16928 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C