N-[6-(2-iodoacetamido)hexyl]-5-[(4S)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanamide

• ChemBase ID: 162120
• Molecular Formular: C18H31IN4O3S
• Molecular Mass: 510.43321
• Monoisotopic Mass: 510.11615987
• SMILES: C12C(CS[C@H]1CCCCC(=O)NCCCCCCNC(=O)CI)NC(=O)N2
• Canonical SMILES: ICC(=O)NCCCCCCNC(=O)CCCC[C@@H]1SCC2C1NC(=O)N2
• InChI: InChI=1S/C18H31IN4O3S/c19-11-16(25)21-10-6-2-1-5-9-20-15(24)8-4-3-7-14-17-13(12-27-14)22-18(26)23-17/h13-14,17H,1-12H2,(H,20,24)(H,21,25)(H2,22,23,26)/t13?,14-,17?/m0/s1
• InChIKey: DNXDWMHPTVQBIP-UUCFBXCCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[6-(2-iodoacetamido)hexyl]-5-[(4S)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanamide
• IUPAC Traditional name: N-[6-(2-iodoacetamido)hexyl]-5-[(4S)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]pentanamide
• Synonyms: (3aS,4S,6aR)-Hexahydro-N-[6-[(2-iodoacetyl)amino]hexyl]-2-oxo-1H-thieno[3,4-d]imidazole-4-pentanamide; N-Iodoacetyl-N'-biotinylhexylenediamine; N-Biotinyl-N'-(iodoacetyl)-1,6-hexanediamine

Database IDs

• CAS Number: 93285-75-7
• PubChem SID: 162256255
• PubChem CID: 46780816

CALCULATED PROPERTIES

• Acid pKa: 13.132696
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): 1.1700388
• LogD (pH = 7.4): 1.1700398
• Log P: 1.1700405
• Molar Refractivity: 115.9592 cm^3
• Polarizability: 45.336884 Å^3
• Polar Surface Area: 99.33 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - B396025

A useful reagent for biotinylation of proteins and subsequent use in a protein microarray.