Name: CHLORMEQUAT
SKU: 7003-89-6

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Basic Information

Molecular Structure:
CAS No.:	7003-89-6
Name:	CHLORMEQUAT

Formula:	C₅H₁₃ClN
Molecular Weight:	122.618
Synonyms:	Chlorocholine;(2-Chloroethyl)trimethylammonium;
Melting Point:	239oC (decomposes)
PSA:	0.00000
LogP:	0.93140

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Specification

The (2-Chloroethyl)trimethylammonium, with CAS registry number 7003-89-6, has the systematic name of 2-chloro-N,N,N-trimethylethanaminium chloride. Besides this, it is also called Ethanaminium, 2-chloro-N,N,N-trimethyl-. And the chemical formula of this chemical is C₅H₁₃ClN.

Physical properties of (2-Chloroethyl)trimethylammonium: (1)ACD/LogP: -3.80; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -3.8; (4)ACD/LogD (pH 7.4): -3.8; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 0 Å².

You can still convert the following datas into molecular structure:
(1)SMILES: [Cl-].ClCC[N+](C)(C)C
(2)InChI: InChI=1/C5H13ClN.ClH/c1-7(2,3)5-4-6;/h4-5H2,1-3H3;1H/q+1;/p-1
(3)InChIKey: UHZZMRAGKVHANO-REWHXWOFAI
(4)Std. InChI: InChI=1S/C5H13ClN.ClH/c1-7(2,3)5-4-6;/h4-5H2,1-3H3;1H/q+1;/p-1
(5)Std. InChIKey: UHZZMRAGKVHANO-UHFFFAOYSA-M