bis(1-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepane) bis(sulfuric acid) trihydrate

• ChemBase ID: 144362
• Molecular Formular: C28H50N4O11S2
• Molecular Mass: 682.8468
• Monoisotopic Mass: 682.29175044
• SMILES: c1ccc2c(c1)CC(C2)N1CCCNCC1.c1ccc2c(c1)CC(C2)N1CCCNCC1.O.O.O.OS(=O)(=O)O.OS(=O)(=O)O
• Canonical SMILES: N1CCCN(CC1)C1Cc2c(C1)cccc2.N1CCCN(CC1)C1Cc2c(C1)cccc2.OS(=O)(=O)O.OS(=O)(=O)O.O.O.O
• InChI: InChI=1S/2C14H20N2.2H2O4S.3H2O/c2*1-2-5-13-11-14(10-12(13)4-1)16-8-3-6-15-7-9-16;2*1-5(2,3)4;;;/h2*1-2,4-5,14-15H,3,6-11H2;2*(H2,1,2,3,4);3*1H2
• InChIKey: WUUSSIWFTQIFHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(1-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepane) bis(sulfuric acid) trihydrate
• IUPAC Traditional name: bis(1-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepane) bis(sulfuric acid) trihydrate
• Synonyms: 1-(2,3-Dihydro-1H-inden-2-yl)-1,4-diazepane sulfate sesquihydrate

Database IDs

• MDL Number: MFCD18428116
• PubChem SID: 162238577
• PubChem CID: 53398979

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.3510978
• LogD (pH = 7.4): -1.0933708
• Log P: 1.8269907
• Molar Refractivity: 67.9563 cm^3
• Polarizability: 26.543253 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C28H50N4O11S2

DETAILS

Sigma Aldrich - CBR01066

Other Notes
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