1-(3-phenylpropyl)-1,4-diazepane; bis(4-methylbenzene-1-sulfonic acid)

• ChemBase ID: 143910
• Molecular Formular: C28H38N2O6S2
• Molecular Mass: 562.74112
• Monoisotopic Mass: 562.21712895
• SMILES: Cc1ccc(cc1)S(=O)(=O)O.Cc1ccc(cc1)S(=O)(=O)O.c1ccc(cc1)CCCN1CCCNCC1
• Canonical SMILES: N1CCCN(CC1)CCCc1ccccc1.Cc1ccc(cc1)S(=O)(=O)O.Cc1ccc(cc1)S(=O)(=O)O
• InChI: InChI=1S/C14H22N2.2C7H8O3S/c1-2-6-14(7-3-1)8-4-11-16-12-5-9-15-10-13-16;2*1-6-2-4-7(5-3-6)11(8,9)10/h1-3,6-7,15H,4-5,8-13H2;2*2-5H,1H3,(H,8,9,10)
• InChIKey: CWFJQBIACKKRJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-phenylpropyl)-1,4-diazepane; bis(4-methylbenzene-1-sulfonic acid)
• IUPAC Traditional name: 1-(3-phenylpropyl)-1,4-diazepane; bis(toluenesulfonic acid)
• Synonyms: 1-(3-Phenylpropyl)-1,4-diazepane bis(p-toluenesulfonate)

Database IDs

• MDL Number: MFCD13193847
• PubChem SID: 162238127
• PubChem CID: 53398785

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.0780356
• LogD (pH = 7.4): -0.9304978
• Log P: 2.1719038
• Molar Refractivity: 69.5775 cm^3
• Polarizability: 27.369953 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C28H38N2O6S2

DETAILS

Sigma Aldrich - CBR00607

Other Notes
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