InChI=1/C7H16NO2.ClHO4/c1-7(9)10-6-5-8(2,3)4;2-1(3,4)5/h5-6H2,1-4H3;(H,2,3,4,5)/q+1;/p-1

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Search term: SHIQLFRCVFUYEK
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Inherent Properties, Identifiers and References

ChemSpider ID:	84465
Empirical Formula:	C₇H₁₆ClNO₆
Molecular Weight:	245.658
Nominal Mass:	245 Da
Average Mass:	245.658 Da
Monoisotopic Mass:	245.066615 Da

Systematic Name:

2-(acetyloxy)-N,N,N-trimethylethanaminium perchlorate

SMILES:

O=C(OCC[N+](C)(C)C)C.[O-]Cl(=O)(=O)=O Copy

InChI:

InChI=1/C7H16NO2.ClHO4/c1-7(9)10-6-5-8(2,3)4;2-1(3,4)5/h5-6H2,1-4H3;(H,2,3,4,5)/q+1;/p-1 Copy

InChIKey:

SHIQLFRCVFUYEK-REWHXWOFAF

Std. InChI:

InChI=1S/C7H16NO2.ClHO4/c1-7(9)10-6-5-8(2,3)4;2-1(3,4)5/h5-6H2,1-4H3;(H,2,3,4,5)/q+1;/p-1 Copy

Std. InChIKey:

SHIQLFRCVFUYEK-UHFFFAOYSA-M

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Identifiers

Predicted Properties

Pred. Prop. (ACD/Labs)
NMRShiftDB

ACD/LogP:	-3.90	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	-3.9	ACD/LogD (pH 7.4):	-3.9
ACD/BCF (pH 5.5):	1	ACD/BCF (pH 7.4):	1
ACD/KOC (pH 5.5):	1	ACD/KOC (pH 7.4):	1
#H bond acceptors:	3	#H bond donors:	0
#Freely Rotating Bonds:	4	Polar Surface Area:	26.3 Å²
Index of Refraction:		Molar Refractivity:	cm³
Molar Volume:	cm³	Polarizability:	10^-24cm³
Surface Tension:	dyne/cm	Density:	g/cm³
Flash Point:	°C	Enthalpy of Vaporization:	kJ/mol
Boiling Point:	°C at 760 mmHg	Vapour Pressure:	mmHg at 25°C

RSC Databases

Royal Society of Chemistry