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

• ChemBase ID: 131861
• Molecular Formular: C29H46N4O6S
• Molecular Mass: 578.76374
• Monoisotopic Mass: 578.31380621
• SMILES: CN(C)c1cccc2c1cccc2S(=O)(=O)NC(CCC(=O)O)C(=O)O.C1CCC(CC1)N.C1CCC(CC1)N
• Canonical SMILES: NC1CCCCC1.NC1CCCCC1.OC(=O)CCC(C(=O)O)NS(=O)(=O)c1cccc2c1cccc2N(C)C
• InChI: InChI=1S/C17H20N2O6S.2C6H13N/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*7-6-4-2-1-3-5-6/h3-8,13,18H,9-10H2,1-2H3,(H,20,21)(H,22,23);2*6H,1-5,7H2
• InChIKey: MGRPKORXMPGQDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 102783-69-7
• MDL Number: MFCD11045991
• PubChem SID: 162226138
• PubChem CID: 71308483

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: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

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