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Chemical ID: 7206418

Cc1cc(ccc1C(=C2C(N(C(=O)C2=O)CCC[NH+](C)C)c3ccccc3F)O)OCC=C

Chemical ID:

7206418

Name [?]:

3-[3-[(4-allyloxy-2-methyl-phenyl)-hydroxy-methylene]-2-(2-fluorophenyl)-4,5-dioxo-pyrrolidin-1-yl]propyl-dimethyl-ammonium

SMILES [?]:

Cc1cc(ccc1C(=C2C(N(C(=O)C2=O)CCC[NH+](C)C)c3ccccc3F)O)OCC=C

InChi [?]:

InChI=1/C26H29FN2O4/c1-5-15-33-18-11-12-19(17(2)16-18)24(30)22-23(20-9-6-7-10-21(20)27)29(26(32)25(22)31)14-8-13-28(3)4/h5-7,9-12,16,23,30H,1,8,13-15H2,2-4H3/p+1

InChi Info:

AuxInfo=1/1/N:33,1,20,21,32,24,25,17,23,26,5,6,18,16,31,3,2,4,7,22,27,9,10,8,14,12,28,19,11,29,15,13,30/E:(3,4)/rA:33cCCCCCCCCCCNCOCOCCCN+CCCCCCCCFOOCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;w8;s9;s10;s11;d12;s9s12;d14;s11;s16;s17;s18;s19;s19;s10;s22;d23;s24;d25;d22s26;s27;s8;s4;s30;s31;d32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	-21.2631
Area:	670.034
Solvation:	-38.014
Coulombic:	-25.653

Bond Count [?]

All:	35
Single:	25
Double:	10
Rotors:	9
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	453.526
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	3.89
LogP (Chemaxon):	-0.08

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value