Chemical Properties of 7,14-Methano-4H,6H-dipyrido[1,2-a:1',2'-e][1,5]diazocin-4-one, 1,2,3,7,9,10,11,13,14,14a-decahydro-, [7S-(7«alpha»,14«alpha»,14a«alpha»)]- (CAS 35611-60-0)

InChI

InChI=1S/C15H22N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h4,11-12,14H,1-3,5-10H2

InChI Key

RBHZJMPNNPIYCI-UHFFFAOYSA-N

Formula

C15H22N2O

SMILES

O=C1CCCC2C3CC(CN12)C1=CCCCN1C3

Molecular Weight¹

246.35

CAS

35611-60-0

Other Names

• 11,12-Dehydrolupanine

• ω : Acentric Factor.
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.5117		Relay (... Calculated Property
ΔfG°	212.82	kJ/mol	Relay (... Calculated Property ⚠️
ΔfH°gas	-189.39	kJ/mol	Relay (... Calculated Property
ΔvapH°	95.84	kJ/mol	Relay (... Calculated Property
IE	7.04	eV	Relay (... Calculated Property
log10WS	-2.26		Relay (... Calculated Property
logPoct/wat	1.997		Crippen Calculated Property
McVol	196.000	ml/mol	McGowan Calculated Property
Pc	1922.57	kPa	Relay (... Calculated Property ⚠️
Inp	[2174.00; 2193.00]
Inp	2190.00		NIST
Inp	2193.00		NIST
Inp	2174.00		NIST
Inp	2190.00		NIST
Inp	2190.00		NIST
Inp	2190.00		NIST
Inp	2190.00		NIST
Inp	2174.00		NIST
Tboil	637.56	K	Relay (... Calculated Property
Tc	937.76	K	Relay (... Calculated Property
Tfus	425.11	K	Relay (... Calculated Property
Vc	0.713	m3/kmol	Relay (... Calculated Property

Similar Compounds

Find more compounds similar to 7,14-Methano-4H,6H-dipyrido[1,2-a:1',2'-e][1,5]diazocin-4-one, 1,2,3,7,9,10,11,13,14,14a-decahydro-, [7S-(7«alpha»,14«alpha»,14a«alpha»)]-.

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

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