CAS No.14492-68-3,1-[2-Oxo-2-[[2-[(1-oxooctadecyl)oxy]ethyl]amino]ethyl]pyridinium chloride Suppliers

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Basic Information

Molecular Structure:
CAS No.:	14492-68-3
Name:	1-[2-Oxo-2-[[2-[(1-oxooctadecyl)oxy]ethyl]amino]ethyl]pyridinium chloride

Formula:	C₂₇H₄₇ClN₂O₃
Molecular Weight:	483.13
Synonyms:	Pyridinium,1-[2-oxo-2-[[2-[(1-oxooctadecyl)oxy]ethyl]amino]ethyl]-, chloride (9CI);Pyridinium, 1-[[(2-hydroxyethyl)carbamoyl]methyl]-, chloride, stearate (8CI);1-[2-Oxo-2-[[2-[(1-oxooctadecyl)oxy]ethyl]amino]ethyl]pyridinium chloride;Emcol E 607S;N-[[N-(2-Stearoyloxyethyl)carbamoyl]methyl]pyridinium chloride;Quaternium 7;Stearoyl colaminoformylmethylpyridiniumchloride;
EINECS:	238-501-3
Appearance:	COA
PSA:	59.28000
LogP:	3.28990

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Specification

The systematic name of Steapyrium chloride is 1-(2-{[2-(octadecanoyloxy)ethyl]amino}-2-oxoethyl)pyridinium chloride. With the CAS registry number 14492-68-3, it is also named as 1-[2-Oxo-2-[[2-[(1-oxooctadecyl)oxy]ethyl]amino]ethyl]pyridinium chloride. In addition, its molecular formula is C₂₇H₄₇N₂O₃^.Cl and molecular weight is 483.13.

The other characteristics of Steapyrium chloride can be summarized as: (1)ACD/LogP: 4.05; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.05; (4)ACD/LogD (pH 7.4): 4.05; (5)ACD/BCF (pH 5.5): 707.74; (6)ACD/BCF (pH 7.4): 707.76; (7)ACD/KOC (pH 5.5): 3815.41; (8)ACD/KOC (pH 7.4): 3815.52; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 22; (12)Polar Surface Area: 50.49 Å²; (13)EINECS: 238-501-3.

People can use the following data to convert to the molecule structure.
(1)SMILES: [Cl-].O=C(NCCOC(=O)CCCCCCCCCCCCCCCCC)C[n+]1ccccc1
(2)InChI: InChI=1/C27H46N2O3.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-27(31)32-24-21-28-26(30)25-29-22-18-16-19-23-29;/h16,18-19,22-23H,2-15,17,20-21,24-25H2,1H3;1H
(3)InChIKey: LNEXUGPWTFNCSO-UHFFFAOYAQ

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intravenous	56mg/kg (56mg/kg)		U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#00178,