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

• ChemBase ID: 131383
• Molecular Formular: C28H44N4O6S
• Molecular Mass: 564.73716
• Monoisotopic Mass: 564.29815615
• SMILES: CN(C)c1cccc2c1cccc2S(=O)(=O)NC(CC(=O)O)C(=O)O.C1CCC(CC1)N.C1CCC(CC1)N
• Canonical SMILES: NC1CCCCC1.NC1CCCCC1.OC(=O)CC(C(=O)O)NS(=O)(=O)c1cccc2c1cccc2N(C)C
• InChI: InChI=1S/C16H18N2O6S.2C6H13N/c1-18(2)13-7-3-6-11-10(13)5-4-8-14(11)25(23,24)17-12(16(21)22)9-15(19)20;2*7-6-4-2-1-3-5-6/h3-8,12,17H,9H2,1-2H3,(H,19,20)(H,21,22);2*6H,1-5,7H2
• InChIKey: LANKQSXUDGQIRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 102783-64-2
• MDL Number: MFCD00625364
• PubChem SID: 162225661
• PubChem CID: 71308434

CALCULATED PROPERTIES

• Acid pKa: 3.1278117
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -1.65019
• LogD (pH = 7.4): -4.5296016
• Log P: -0.3017183
• Molar Refractivity: 90.6053 cm^3
• Polarizability: 36.38444 Å^3
• Polar Surface Area: 124.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3