Chemical Properties of Quebrachamine (CAS 4850-21-9)

InChI

InChI=1S/C19H26N2/c1-2-19-10-5-12-21(14-19)13-9-16-15-6-3-4-7-17(15)20-18(16)8-11-19/h3-4,6-7,20H,2,5,8-14H2,1H3/t19-/m0/s1

InChI Key

FDNDLNFGITWTOZ-IBGZPJMESA-N

Formula

C19H26N2

SMILES

CCC12CCCN(CCc3c([nH]c4ccccc34)CC1)C2

Molecular Weight¹

282.42

CAS

4850-21-9

Other Names

• 2H-3,7-Methanoazacycloundecino[5,4-b]indole, 7-ethyl-1,4,5,6,7,8,9,10-octahydro-, (R)-
• 2H-3,7-Methanoazacycloundecino[5,4-b]indole, 7-ethyl-1,4,5,6,7,8,9,10-octahydro-, (-)-
• Kamassine
• Quebrachamin
• 2H-3,7-Methanoazacycloundecino[5,4-b]indole, 7-ethyl-1,4,5,6,7,8,9

• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
logPoct/wat	3.667		Crippen Calculated Property
McVol	237.890	ml/mol	McGowan Calculated Property
Inp	[498.03; 498.03]
Inp	498.03		NIST
Inp	498.03		NIST
Inp	498.03		NIST
Tboil	700.34	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Similar Compounds

Find more compounds similar to Quebrachamine.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• McGowan Method
• NIST Webbook

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
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