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Chemical ID: 7187217

CC[NH+](CC)CCN1C(C(=C(c2ccc(cc2)F)O)C(=O)C1=O)c3cccc(c3)OCC=C

Chemical ID:

7187217

Name [?]:

2-[2-(3-allyloxyphenyl)-3-[(4-fluorophenyl)-hydroxy-methylene]-4,5-dioxo-pyrrolidin-1-yl]ethyl-diethyl-ammonium

SMILES [?]:

CC[NH+](CC)CCN1C(C(=C(c2ccc(cc2)F)O)C(=O)C1=O)c3cccc(c3)OCC=C

InChi [?]:

InChI=1/C26H29FN2O4/c1-4-16-33-21-9-7-8-19(17-21)23-22(24(30)18-10-12-20(27)13-11-18)25(31)26(32)29(23)15-14-28(5-2)6-3/h4,7-13,17,23,30H,1,5-6,14-16H2,2-3H3/p+1

InChi Info:

AuxInfo=1/1/N:33,1,5,32,2,4,26,25,27,13,17,14,16,6,7,31,29,12,24,15,28,10,9,11,20,22,18,3,8,19,21,23,30/E:(2,3)(5,6)(10,11)(12,13)/rA:33cCCN+CCCCNCCCCCCCCCFOCOCOCCCCCCOCCC/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;w10;s11;s12;d13;s14;d15;d12s16;s15;s11;s10;d20;s8s20;d22;s9;s24;d25;s26;d27;d24s28;s28;s30;s31;d32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₃₀FN₂O₄₊
All Atoms:	63
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	-20.5762
Area:	649.438
Solvation:	-36.8121
Coulombic:	-25.1484

Bond Count [?]

All:	35
Single:	25
Double:	10
Rotors:	10
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	453.526
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	3.95
LogP (Chemaxon):	0.24

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value