(2S)-2-[5-(dimethylamino)naphthalene-1-sulfonamido]pentanedioic acid; bis(N-cyclohexylcyclohexanamine)

• ChemBase ID: 131407
• Molecular Formular: C41H66N4O6S
• Molecular Mass: 743.05094
• Monoisotopic Mass: 742.47030685
• SMILES: CN(C)c1cccc2c1cccc2S(=O)(=O)N[C@@H](CCC(=O)O)C(=O)O.C1CCC(CC1)NC1CCCCC1.C1CCC(CC1)NC1CCCCC1
• Canonical SMILES: C1CCC(CC1)NC1CCCCC1.C1CCC(CC1)NC1CCCCC1.OC(=O)CC[C@@H](C(=O)O)NS(=O)(=O)c1cccc2c1cccc2N(C)C
• InChI: InChI=1S/C17H20N2O6S.2C12H23N/c1-19(2)14-7-3-6-12-11(14)5-4-8-15(12)26(24,25)18-13(17(22)23)9-10-16(20)21;2*1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h3-8,13,18H,9-10H2,1-2H3,(H,20,21)(H,22,23);2*11-13H,1-10H2/t13-;;/m0../s1
• InChIKey: WSDYWOBTDRXBJG-GXKRWWSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[5-(dimethylamino)naphthalene-1-sulfonamido]pentanedioic acid; bis(N-cyclohexylcyclohexanamine)
• IUPAC Traditional name: (2S)-2-[5-(dimethylamino)naphthalene-1-sulfonamido]pentanedioic acid; bis(dicha)
• Synonyms: Dansyl-L-glutamic acid bis(cyclohexylammonium) salt

Database IDs

• CAS Number: 53332-33-5
• EC Number: 258-483-0
• MDL Number: MFCD00038933
• PubChem SID: 24893288; 162225685
• PubChem CID: 16219198

CALCULATED PROPERTIES

• Acid pKa: 3.0625465
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -2.4683454
• LogD (pH = 7.4): -5.144752
• Log P: -0.25252727
• Molar Refractivity: 95.3603 cm^3
• Polarizability: 38.21581 Å^3
• Polar Surface Area: 124.01 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C