InChI=1/C20H24NO4.C6H5NO5S/c1-21(2,13-15-24-19(22)17-9-5-3-6-10-17)14-16-25-20(23)18-11-7-4-8-12-18;8-7(9)5-2-1-3-6(4-5)13(10,11)12/h3-12H,13-16H2,1-2H3;1-4H,(H,10,11,12)/q+1;/p-1

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Inherent Properties, Identifiers and References

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ChemSpider ID:	14417010
Empirical Formula:	C₂₆H₂₈N₂O₉S
Molecular Weight:	544.5735
Nominal Mass:	544 Da
Average Mass:	544.5735 Da
Monoisotopic Mass:	544.15155 Da

Quick Links: Permalink Similar Isomers

Systematic Name:

bis(2-benzoyloxyethyl)-dimethyl-ammonium; 3-nitrobenzenesulfonate

SMILES:

O=S([O-])(=O)c1cc(ccc1)[N+]([O-])=O.O=C(OCC[N+](C)(C)CCOC(=O)c1ccccc1)c2ccccc2

InChI:

InChI=1/C20H24NO4.C6H5NO5S/c1-21(2,13-15-24-19(22)17-9-5-3-6-10-17)14-16-25-20(23)18-11-7-4-8-12-18;8-7(9)5-2-1-3-6(4-5)13(10,11)12/h3-12H,13-16H2,1-2H3;1-4H,(H,10,11,12)/q+1;/p-1

InChIKey:

IPQWOPYOIJUJQK-REWHXWOFAV

Details...

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Publication or Magazine Article	Web-based Article (blog or commentary)
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Ligand/binding/crystal Structure Databases	Metabolic Pathways
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Toxicology/Environmental Databases	Virtual Library

(Details...)

Predicted Properties

LogP:	ACD/LogP: 1.18	# of Rule of 5 Violations:	2
ACD/LogD (pH 5.5):	1.78	ACD/LogD (pH 7.4):	1.78
ACD/BCF (pH 5.5):	18.41	ACD/BCF (pH 7.4):	18.41
ACD/KOC (pH 5.5):	414.58	ACD/KOC (pH 7.4):	414.58
#H bond acceptors:	11	#H bond donors:	1
#Freely Rotating Bonds:	12	Polar Surface Area:	164 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

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