6-[5-(dimethylamino)naphthalene-1-sulfonamido]hexanoic acid; N-cyclohexylcyclohexanamine

• ChemBase ID: 132887
• Molecular Formular: C30H47N3O4S
• Molecular Mass: 545.77688
• Monoisotopic Mass: 545.328728
• SMILES: CN(C)c1cccc2c1cccc2S(=O)(=O)NCCCCCC(=O)O.C1CCC(CC1)NC1CCCCC1
• Canonical SMILES: C1CCC(CC1)NC1CCCCC1.OC(=O)CCCCCNS(=O)(=O)c1cccc2c1cccc2N(C)C
• InChI: InChI=1S/C18H24N2O4S.C12H23N/c1-20(2)16-10-6-9-15-14(16)8-7-11-17(15)25(23,24)19-13-5-3-4-12-18(21)22;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h6-11,19H,3-5,12-13H2,1-2H3,(H,21,22);11-13H,1-10H2
• InChIKey: RCCLNMQIGRLBGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[5-(dimethylamino)naphthalene-1-sulfonamido]hexanoic acid; N-cyclohexylcyclohexanamine
• IUPAC Traditional name: 6-[5-(dimethylamino)naphthalene-1-sulfonamido]hexanoic acid; dicha
• Synonyms: Dansyl-ε-aminocaproic acid (dicyclohexylammonium) salt

Database IDs

• CAS Number: 76563-40-1
• PubChem SID: 162227164
• PubChem CID: 71308606

CALCULATED PROPERTIES

• Acid pKa: 3.6764479
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.98340356
• LogD (pH = 7.4): -0.49544448
• Log P: 1.6336253
• Molar Refractivity: 98.7324 cm^3
• Polarizability: 39.487995 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C