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

• ChemBase ID: 144143
• Molecular Formular: C24H36N2O6S2
• Molecular Mass: 512.68244
• Monoisotopic Mass: 512.20147888
• SMILES: Cc1ccc(cc1)S(=O)(=O)O.Cc1ccc(cc1)S(=O)(=O)O.C1CCC(C1)N1CCCNCC1
• Canonical SMILES: N1CCCN(CC1)C1CCCC1.Cc1ccc(cc1)S(=O)(=O)O.Cc1ccc(cc1)S(=O)(=O)O
• InChI: InChI=1S/C10H20N2.2C7H8O3S/c1-2-5-10(4-1)12-8-3-6-11-7-9-12;2*1-6-2-4-7(5-3-6)11(8,9)10/h10-11H,1-9H2;2*2-5H,1H3,(H,8,9,10)
• InChIKey: JGCATNMZNWTOKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13193850
• PubChem SID: 162238360
• PubChem CID: 53398786

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.2218113
• LogD (pH = 7.4): -2.1516905
• Log P: 1.0689027
• Molar Refractivity: 52.0221 cm^3
• Polarizability: 20.7646 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C24H36N2O6S2

DETAILS

Sigma Aldrich - CBR00608

Other Notes
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