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L-Cystine,N,N'-bis(1-oxooctyl)-

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Name

L-Cystine,N,N'-bis(1-oxooctyl)-

EINECS
CAS No. 41760-23-0 Density 1.168 g/cm3
Solubility Melting Point
Formula C22H40N2O6S2 Boiling Point 740.2 °C at 760 mmHg
Molecular Weight 492.6928 Flash Point 401.4 °C
Transport Information Appearance
Safety Risk Codes
Molecular Structure Molecular Structure of 41760-23-0 (L-Cystine,N,N'-bis(1-oxooctyl)-) Hazard Symbols
Synonyms

Cystine,N,N'-dioctanoyl- (7CI);Dicapryloyl cystine;Dicaprylyl-L-cystine;N,N'-Dioctanoyl-L-cystine;

 

L-Cystine,N,N'-bis(1-oxooctyl)- Specification

The L-Cystine,N,N'-bis(1-oxooctyl)-, also known as N,N'-Bis(1-oxooctyl)-L-cystine, is an organic compound with the formula C22H40N2O6S2. Its EINECS registry number is 255-537-5. With the CAS registry number 41760-23-0, its IUPAC name is (2R)-3-[[2-carboxy-2-(octanoylamino)ethyl]disulfanyl]-2-(octanoylamino)propanoic acid.

Physical properties of L-Cystine,N,N'-bis(1-oxooctyl)-: (1)ACD/LogP: 6.83; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 2.23; (4)ACD/LogD (pH 7.4): 2.08; (5)ACD/BCF (pH 5.5): 2.3; (6)ACD/BCF (pH 7.4): 1.63; (7)ACD/KOC (pH 5.5): 3.12; (8)ACD/KOC (pH 7.4): 2.2; (9)#H bond acceptors: 8; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 21; (12)Index of Refraction: 1.53; (13)Molar Refractivity: 130.26 cm3; (14)Molar Volume: 421.4 cm3; (15)Surface Tension: 48.6 dyne/cm; (16)Density: 1.168 g/cm3; (17)Flash Point: 401.4 °C; (18)Enthalpy of Vaporization: 117.5 kJ/mol; (19)Boiling Point: 740.2 °C at 760 mmHg; (20)Vapour Pressure: 5.71E-24 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCCCCCCC(=O)NC(CSSCC(C(=O)O)NC(=O)CCCCCCC)C(=O)O
(2)Isomeric SMILES: CCCCCCCC(=O)N[C@@H](CSSCC(C(=O)O)NC(=O)CCCCCCC)C(=O)O
(3)InChI: InChI=1S/C22H40N2O6S2/c1-3-5-7-9-11-13-19(25)23-17(21(27)28)15-31-32-16-18(22(29)30)24-20(26)14-12-10-8-6-4-2/h17-18H,3-16H2,1-2H3,(H,23,25)(H,24,26)(H,27,28)(H,29,30)/t17-,18?/m0/s1
(4)InChIKey: IEXQFIQEVJTLIE-ZENAZSQFSA-N

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