cyclohexanaminium (2S)-2-[5-(dimethylamino)naphthalene-1-sulfonamido]-4-(methylsulfanyl)butanoate

• ChemBase ID: 102091
• Molecular Formular: C23H35N3O4S2
• Molecular Mass: 481.6717
• Monoisotopic Mass: 481.20689862
• SMILES: CSCC[C@H](NS(=O)(=O)c1cccc2c(cccc12)N(C)C)C(=O)[O-].[NH3+]C1CCCCC1
• Canonical SMILES: [NH3+]C1CCCCC1.CSCC[C@@H](C(=O)[O-])NS(=O)(=O)c1cccc2c1cccc2N(C)C
• InChI: InChI=1S/C17H22N2O4S2.C6H13N/c1-19(2)15-8-4-7-13-12(15)6-5-9-16(13)25(22,23)18-14(17(20)21)10-11-24-3;7-6-4-2-1-3-5-6/h4-9,14,18H,10-11H2,1-3H3,(H,20,21);6H,1-5,7H2/t14-;/m0./s1
• InChIKey: JVYRCTROPFAGGR-UQKRIMTDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclohexanaminium (2S)-2-[5-(dimethylamino)naphthalene-1-sulfonamido]-4-(methylsulfanyl)butanoate
• IUPAC Traditional name: cyclohexylammonium ion (2S)-2-[5-(dimethylamino)naphthalene-1-sulfonamido]-4-(methylsulfanyl)butanoate
• Synonyms: DANSYL-L-METHIONINE

Database IDs

• CAS Number: 53332-30-2
• EC Number: 258-482-5
• PubChem SID: 162089537
• PubChem CID: 14048496

CALCULATED PROPERTIES

• Acid pKa: 3.4018352
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.51678413
• LogD (pH = 7.4): -0.7894367
• Log P: 1.239813
• Molar Refractivity: 112.4957 cm^3
• Polarizability: 40.600216 Å^3
• Polar Surface Area: 89.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C

DETAILS

MP Biomedicals - 02100112

Cyclohexylammonium Salt