cyclohexanaminium 4-amino-4-{[5-(dimethylamino)naphthalen-1-yl]sulfonyl}butanoate

• ChemBase ID: 102057
• Molecular Formular: C22H33N3O4S
• Molecular Mass: 435.58012
• Monoisotopic Mass: 435.21917755
• SMILES: CN(C)c1c2cccc(c2ccc1)S(=O)(=O)C(N)CCC(=O)[O-].[NH3+]C1CCCCC1
• Canonical SMILES: [NH3+]C1CCCCC1.[O-]C(=O)CCC(S(=O)(=O)c1cccc2c1cccc2N(C)C)N
• InChI: InChI=1S/C16H20N2O4S.C6H13N/c1-18(2)13-7-3-6-12-11(13)5-4-8-14(12)23(21,22)15(17)9-10-16(19)20;7-6-4-2-1-3-5-6/h3-8,15H,9-10,17H2,1-2H3,(H,19,20);6H,1-5,7H2
• InChIKey: VZPQYPBQEBAVFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclohexanaminium 4-amino-4-{[5-(dimethylamino)naphthalen-1-yl]sulfonyl}butanoate
• IUPAC Traditional name: @cyclohexylammonium ion 4-amino-4-[5-(dimethylamino)naphthalen-1-ylsulfonyl]butanoate
• Synonyms: DANSYL-γ-AMINO-n-BUTYRIC ACID

Database IDs

• CAS Number: 76563-43-4
• EC Number: 283-189-4
• PubChem SID: 162089531
• PubChem CID: 44134650

CALCULATED PROPERTIES

• Acid pKa: 3.4833398
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.6003829
• LogD (pH = 7.4): -1.8853667
• Log P: -0.4200049
• Molar Refractivity: 99.9587 cm^3
• Polarizability: 36.085297 Å^3
• Polar Surface Area: 103.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 02100013

Cyclohexylammonium Salt