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Basic Information
CAS No.: 21306-56-9
Name: QX-314
Molecular Structure:
Molecular Structure of 21306-56-9 (QX-314)
Formula: C16H27N2O
Molecular Weight: 263.403
Synonyms: Ammonium,triethyl[(2,6-xylylcarbamoyl)methyl]- (8CI);QX 314;
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38
Safety: 26-36
PSA: 29.10000
LogP: 0.19540
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Specification

The Ethanaminium,2-[(2,6-dimethylphenyl)amino]-N,N,N-triethyl-2-oxo-, with CAS registry number 21306-56-9, belongs to the following product categories: (1)Sodium channel; (2)Ion Channels. It has the systematic name of 2-[(2,6-dimethylphenyl)amino]-N,N,N-triethyl-2-oxoethanaminium. And the chemical formula of this chemical is C16H27N2O.

Physical properties of Ethanaminium,2-[(2,6-dimethylphenyl)amino]-N,N,N-triethyl-2-oxo-: (1)ACD/LogP: -1.17; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.17; (4)ACD/LogD (pH 7.4): -1.17; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 5.49; (8)ACD/KOC (pH 7.4): 5.49; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 20.31 Å2.

When you are using this chemical, please be cautious about it as the following:
The Ethanaminium,2-[(2,6-dimethylphenyl)amino]-N,N,N-triethyl-2-oxo- irritates to eyes, respiratory system and skin. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(Nc1c(cccc1C)C)C[N+](CC)(CC)CC
(2)InChI: InChI=1/C16H26N2O/c1-6-18(7-2,8-3)12-15(19)17-16-13(4)10-9-11-14(16)5/h9-11H,6-8,12H2,1-5H3/p+1
(3)InChIKey: PYEBKOFMWAMBFV-IKLDFBCSAD
(4)Std. InChI: InChI=1S/C16H26N2O/c1-6-18(7-2,8-3)12-15(19)17-16-13(4)10-9-11-14(16)5/h9-11H,6-8,12H2,1-5H3/p+1
(5)Std. InChIKey: PYEBKOFMWAMBFV-UHFFFAOYSA-O