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Chemical ID: 7156343

C[NH+](C)CCN1C(C(=C(c2ccc(cc2)F)O)C(=O)C1=O)c3cccc(c3OC)OC

Chemical ID:

7156343

Name [?]:

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

SMILES [?]:

C[NH+](C)CCN1C(C(=C(c2ccc(cc2)F)O)C(=O)C1=O)c3cccc(c3OC)OC

InChi [?]:

InChI=1/C23H25FN2O5/c1-25(2)12-13-26-19(16-6-5-7-17(30-3)22(16)31-4)18(21(28)23(26)29)20(27)14-8-10-15(24)11-9-14/h5-11,19,27H,12-13H2,1-4H3/p+1

InChi Info:

AuxInfo=1/1/N:1,3,31,29,24,23,25,11,15,12,14,4,5,10,13,22,26,8,7,9,18,27,20,16,2,6,17,19,21,30,28/E:(1,2)(8,9)(10,11)/rA:31cCN+CCCNCCCCCCCCCFOCOCOCCCCCCOCOC/rB:s1;s2;s2;s4;s5;s6;s7;w8;s9;s10;d11;s12;d13;d10s14;s13;s9;s8;d18;s6s18;d20;s7;s22;d23;s24;d25;d22s26;s27;s28;s26;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₆FN₂O₅₊
All Atoms:	57
Heavy Atoms:	31
Chiral Atoms:	1

ZAP Information [?]

Total:	-20.7565
Area:	581.288
Solvation:	-35.2887
Coulombic:	-34.2561

Bond Count [?]

All:	33
Single:	24
Double:	9
Rotors:	7
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	429.461
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	2.13
LogP (Chemaxon):	-1.3

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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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