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

• ChemBase ID: 102065
• Molecular Formular: C28H41N3O6S
• Molecular Mass: 547.70664
• Monoisotopic Mass: 547.27160705
• SMILES: CN(C)c1cccc2c(cccc12)S(=O)(=O)N[C@@H](CC(=O)O)C(=O)O.C1CCC(CC1)NC1CCCCC1
• Canonical SMILES: C1CCC(CC1)NC1CCCCC1.OC(=O)C[C@@H](C(=O)O)NS(=O)(=O)c1cccc2c1cccc2N(C)C
• InChI: InChI=1S/C16H18N2O6S.C12H23N/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;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h3-8,12,17H,9H2,1-2H3,(H,19,20)(H,21,22);11-13H,1-10H2/t12-;/m0./s1
• InChIKey: CYKVGVYDQXRYIB-YDALLXLXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[5-(dimethylamino)naphthalene-1-sulfonamido]butanedioic acid; N-cyclohexylcyclohexanamine
• IUPAC Traditional name: (2S)-2-[5-(dimethylamino)naphthalene-1-sulfonamido]butanedioic acid; dicha
• Synonyms: DANSYL-L-ASPARTIC ACID DICYCLOHEXYLAMMONIUM SALT

Database IDs

• CAS Number: 53332-29-9
• EC Number: 258-480-4
• PubChem SID: 162088413
• PubChem CID: 71299656

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: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 0°C

DETAILS

MP Biomedicals - 02100039

Dicyclohexylammonium Salt