ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7185237

C[NH+](C)CCCN1C(C(C(=O)C1=O)C(=O)c2ccc(cc2)F)c3cccc(c3)OCC=C

Chemical ID:

7185237

Name [?]:

3-[2-(3-allyloxyphenyl)-3-(4-fluorobenzoyl)-4,5-dioxo-pyrrolidin-1-yl]propyl-dimethyl-ammonium

SMILES [?]:

C[NH+](C)CCCN1C(C(C(=O)C1=O)C(=O)c2ccc(cc2)F)c3cccc(c3)OCC=C

InChi [?]:

InChI=1/C25H27FN2O4/c1-4-15-32-20-8-5-7-18(16-20)22-21(23(29)17-9-11-19(26)12-10-17)24(30)25(31)28(22)14-6-13-27(2)3/h4-5,7-12,16,21-22H,1,6,13-15H2,2-3H3/p+1

InChi Info:

AuxInfo=1/1/N:32,1,3,31,25,5,24,26,17,21,18,20,4,6,30,28,16,23,19,27,9,8,14,10,12,22,2,7,15,11,13,29/E:(2,3)(9,10)(11,12)/rA:32cCN+CCCCNCCCOCOCOCCCCCCFCCCCCCOCCC/rB:s1;s2;s2;s4;s5;s6;s7;s8;s9;d10;s7s10;d12;s9;d14;s14;s16;d17;s18;d19;d16s20;s19;s8;s23;d24;s25;d26;d23s27;s27;s29;s30;d31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₈FN₂O₄₊
All Atoms:	60
Heavy Atoms:	32
Chiral Atoms:	2

ZAP Information [?]

Total:	-22.9234
Area:	642.789
Solvation:	-38.9932
Coulombic:	-15.1178

Bond Count [?]

All:	34
Single:	24
Double:	10
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	439.499
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	2.91
LogP (Chemaxon):	3.24

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