1-(pyridin-2-ylmethyl)-1,4-diazepane; tris(4-methylbenzene-1-sulfonic acid)

• ChemBase ID: 143994
• Molecular Formular: C32H41N3O9S3
• Molecular Mass: 707.87764
• Monoisotopic Mass: 707.20049291
• SMILES: Cc1ccc(cc1)S(=O)(=O)O.Cc1ccc(cc1)S(=O)(=O)O.Cc1ccc(cc1)S(=O)(=O)O.c1ccnc(c1)CN1CCCNCC1
• Canonical SMILES: N1CCCN(CC1)Cc1ccccn1.Cc1ccc(cc1)S(=O)(=O)O.Cc1ccc(cc1)S(=O)(=O)O.Cc1ccc(cc1)S(=O)(=O)O
• InChI: InChI=1S/C11H17N3.3C7H8O3S/c1-2-6-13-11(4-1)10-14-8-3-5-12-7-9-14;3*1-6-2-4-7(5-3-6)11(8,9)10/h1-2,4,6,12H,3,5,7-10H2;3*2-5H,1H3,(H,8,9,10)
• InChIKey: HFRIUEKDABSYOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridin-2-ylmethyl)-1,4-diazepane; tris(4-methylbenzene-1-sulfonic acid)
• IUPAC Traditional name: 1-(pyridin-2-ylmethyl)-1,4-diazepane; tris(toluenesulfonic acid)
• Synonyms: 1-(Pyridin-2-ylmethyl)-1,4-diazepane tris(p-toluenesulfonate)

Database IDs

• MDL Number: MFCD11841230
• PubChem SID: 162238211
• PubChem CID: 45595274

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.4690351
• LogD (pH = 7.4): -2.2284443
• Log P: 0.30247343
• Molar Refractivity: 57.5424 cm^3
• Polarizability: 22.81802 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C32H41N3O9S3

DETAILS

Sigma Aldrich - CBR00736

Other Notes
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