ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7235550

Chemical ID:

7235550

Name [?]:

2-(2,6-dimethoxyphenoxy)ethyl-(7,10-dioxabicyclo[4.4.0]deca-2,4,11-trien-8-ylmethyl)ammonium

SMILES [?]:

COc1cccc(c1OCC[NH2+]CC2COc3ccccc3O2)OC

InChi [?]:

InChI=1/C19H23NO5/c1-21-17-8-5-9-18(22-2)19(17)23-11-10-20-12-14-13-24-15-6-3-4-7-16(15)25-14/h3-9,14,20H,10-13H2,1-2H3/p+1

InChi Info:

AuxInfo=1/1/N:1,25,19,20,5,18,21,4,6,11,10,13,15,14,17,22,3,7,8,12,2,24,9,16,23/E:(1,2)(8,9)(17,18)(21,22)/rA:25cCOCCCCCCOCCN+CCCOCCCCCCOOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;d18;s19;d20;d17s21;s14s22;s7;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₂₄NO₅₊
All Atoms:	49
Heavy Atoms:	25
Chiral Atoms:	None

ZAP Information [?]

Total:	-20.2135
Area:	566.242
Solvation:	-34.3696
Coulombic:	-9.5456

Bond Count [?]

All:	27
Single:	21
Double:	6
Rotors:	8
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	2.45
LogP (Chemaxon):	None

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value