cyclohexanaminium 2-[5-(dimethylamino)naphthalene-1-sulfonamido]-3-hydroxybutanoate

• ChemBase ID: 102098
• Molecular Formular: C22H33N3O5S
• Molecular Mass: 451.57952
• Monoisotopic Mass: 451.21409217
• SMILES: CC(O)C(NS(=O)(=O)c1cccc2c(cccc12)N(C)C)C(=O)[O-].[NH3+]C1CCCCC1
• Canonical SMILES: CC(C(C(=O)[O-])NS(=O)(=O)c1cccc2c1cccc2N(C)C)O.[NH3+]C1CCCCC1
• InChI: InChI=1S/C16H20N2O5S.C6H13N/c1-10(19)15(16(20)21)17-24(22,23)14-9-5-6-11-12(14)7-4-8-13(11)18(2)3;7-6-4-2-1-3-5-6/h4-10,15,17,19H,1-3H3,(H,20,21);6H,1-5,7H2
• InChIKey: QTBHJGKTOJYJOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclohexanaminium 2-[5-(dimethylamino)naphthalene-1-sulfonamido]-3-hydroxybutanoate
• IUPAC Traditional name: @cyclohexylammonium ion 2-[5-(dimethylamino)naphthalene-1-sulfonamido]-3-hydroxybutanoate
• Synonyms: DANSYL-DL-THREONINE

Database IDs

• CAS Number: 84540-66-9
• EC Number: 283-161-1
• PubChem SID: 162089949
• PubChem CID: 44134656

CALCULATED PROPERTIES

• Acid pKa: 3.2405481
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.9126753
• LogD (pH = 7.4): -2.1094217
• Log P: -0.1655316
• Molar Refractivity: 101.3695 cm^3
• Polarizability: 36.336407 Å^3
• Polar Surface Area: 109.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 02100135

Cyclohexylammonium Salt