bis(4-[1-(pyrrolidin-1-yl)ethyl]piperidine) hydrate tetrahydrochloride

• ChemBase ID: 144396
• Molecular Formular: C22H50Cl4N4O
• Molecular Mass: 528.4706
• Monoisotopic Mass: 526.27387296
• SMILES: CC(C1CCNCC1)N1CCCC1.CC(C1CCNCC1)N1CCCC1.O.Cl.Cl.Cl.Cl
• Canonical SMILES: CC(N1CCCC1)C1CCNCC1.CC(N1CCCC1)C1CCNCC1.O.Cl.Cl.Cl.Cl
• InChI: InChI=1S/2C11H22N2.4ClH.H2O/c2*1-10(13-8-2-3-9-13)11-4-6-12-7-5-11;;;;;/h2*10-12H,2-9H2,1H3;4*1H;1H2
• InChIKey: YSQFLCACXOUDKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(4-[1-(pyrrolidin-1-yl)ethyl]piperidine) hydrate tetrahydrochloride
• IUPAC Traditional name: bis(4-[1-(pyrrolidin-1-yl)ethyl]piperidine) hydrate tetrahydrochloride
• Synonyms: 4-(1-Pyrrolidin-1-ylethyl)piperidine dihydrochloride hemihydrate

Database IDs

• MDL Number: MFCD18428080
• PubChem SID: 162238611
• PubChem CID: 53398924

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -5.610094
• LogD (pH = 7.4): -4.8493247
• Log P: 1.1169009
• Molar Refractivity: 56.9223 cm^3
• Polarizability: 22.610828 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C22H50Cl4N4O

DETAILS

Sigma Aldrich - CBR00977

Other Notes
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