5-carbamimidamido-2-[5-(dimethylamino)naphthalene-1-sulfonamido]pentanoic acid

• ChemBase ID: 132659
• Molecular Formular: C18H25N5O4S
• Molecular Mass: 407.4872
• Monoisotopic Mass: 407.16272531
• SMILES: CN(C)c1cccc2c1cccc2S(=O)(=O)NC(CCCNC(=N)N)C(=O)O
• Canonical SMILES: NC(=N)NCCCC(C(=O)O)NS(=O)(=O)c1cccc2c1cccc2N(C)C
• InChI: InChI=1S/C18H25N5O4S/c1-23(2)15-9-3-7-13-12(15)6-4-10-16(13)28(26,27)22-14(17(24)25)8-5-11-21-18(19)20/h3-4,6-7,9-10,14,22H,5,8,11H2,1-2H3,(H,24,25)(H4,19,20,21)
• InChIKey: HRBPBWKDJGGGCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-carbamimidamido-2-[5-(dimethylamino)naphthalene-1-sulfonamido]pentanoic acid
• IUPAC Traditional name: 5-carbamimidamido-2-[5-(dimethylamino)naphthalene-1-sulfonamido]pentanoic acid
• Synonyms: α-Dansyl-L-arginine hydrochloride

Database IDs

• CAS Number: 28217-22-3(freebase)
• EC Number: 248-904-6
• MDL Number: MFCD00037733
• PubChem SID: 162226936; 24893219
• PubChem CID: 119895

CALCULATED PROPERTIES

• Acid pKa: 3.1454458
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): -0.66389245
• LogD (pH = 7.4): -0.60988003
• Log P: -0.6102946
• Molar Refractivity: 117.9957 cm^3
• Polarizability: 42.51141 Å^3
• Polar Surface Area: 148.61 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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