CAS No.808-71-9,diethyl(2-(6-(2-phenylacetamido)penicillanoyloxy)ethyl)ammonium iodide Suppliers

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Molecular Structure:
CAS No.:	808-71-9
Name:	diethyl(2-(6-(2-phenylacetamido)penicillanoyloxy)ethyl)ammonium iodide
Article Data:	3

Formula:	C₂₂H₃₁N₃O₄S^.HI
Molecular Weight:	561.484
Synonyms:	4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylicacid, 3,3-dimethyl-7-oxo-6-(2-phenylacetamido)-, 2-(diethylamino)ethyl ester,monohydriodide (8CI);4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid,3,3-dimethyl-7-oxo-6-[(phenylacetyl)amino]- (2S,5R,6R)-, 2-(diethylamino)ethylester, monohydriodide (9CI);4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylicacid, 3,3-dimethyl-7-oxo-6-[(phenylacetyl)amino]- [2S-(2a,5a,6b)]-, 2-(diethylamino)ethyl ester, monohydriodide;Penicillin G,2-(diethylamino)ethyl ester, hydriodide (6CI);Penicillin,2-(diethylamino)ethyl ester, hydriodide (7CI);Alivin;Benzylpenicillin b-diethylaminoethyl esterhydriodide;Bronchocillin;Bronchopen;Broncopen;Deripen;Diethylaminoethylester penicillin hydriodide;Eficillin;Ephicillin hydriodide;Estopen;Leocillin;Mamyzin;Neo-Penil;Penethacillin;Penethamate hydriodide;Penethecillin;Penicillin G diethylaminoethyl ester hydriodide;Pulmaxil N;Pulmo 500;b-Diethylaminoethylbenzylpenicillinate hydriodide;
EINECS:	212-367-6
Melting Point:	178-179℃
Boiling Point:	644.1 °C at 760 mmHg
Flash Point:	343.3 °C
PSA:	104.25000
LogP:	2.98820

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Specification

The Penethacillin hydriodide, with the CAS registry number 808-71-9, is also known as Penicillin G diethylaminoethyl ester hydriodide. Its EINECS number is 212-367-6. This chemical's molecular formula is C₂₂H₃₁N₃O₄S^.HI and molecular weight is 561.48. What's more, its systematic name is 2-(Diethylamino)ethyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate hydroiodide (1:1).

Physical properties of Penethacillin hydriodide are: (1)ACD/LogP: 2.577; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.42; (4)ACD/LogD (pH 7.4): 0.82; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.00; (8)ACD/KOC (pH 7.4): 10.40; (9)#H bond acceptors: 7; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 10; (12)Polar Surface Area: 95.46 Å²; (13)Flash Point: 343.3 °C; (14)Enthalpy of Vaporization: 95.03 kJ/mol; (15)Boiling Point: 644.1 °C at 760 mmHg; (16)Vapour Pressure: 1.76E-16 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCCN(CC)CC)[C@@H]2N3C(=O)[C@@H](NC(=O)Cc1ccccc1)[C@H]3SC2(C)C.I
(2)Std. InChI: InChI=1S/C22H31N3O4S.HI/c1-5-24(6-2)12-13-29-21(28)18-22(3,4)30-20-17(19(27)25(18)20)23-16(26)14-15-10-8-7-9-11-15;/h7-11,17-18,20H,5-6,12-14H2,1-4H3,(H,23,26);1H/t17-,18+,20-;/m1./s1
(3)Std. InChIKey: XWRCFDRXQPRCCO-FLQNVMKHSA-N