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Chemical ID: 7200705

Cc1cc(ccc1OCC=C)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)F)CCC[NH+](C)C)O

Chemical ID:

7200705

Name [?]:

3-[3-(4-allyloxy-3-methyl-benzoyl)-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propyl-dimethyl-ammonium

SMILES [?]:

Cc1cc(ccc1OCC=C)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)F)CCC[NH+](C)C)O

InChi [?]:

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

InChi Info:

AuxInfo=1/1/N:11,1,31,32,10,28,21,25,5,22,24,6,29,27,9,3,2,20,4,23,7,14,19,12,15,16,26,30,18,13,33,17,8/E:(3,4)(7,8)(10,11)/rA:33cCCCCCCCOCCCCOCCCONCCCCCCCFCCCN+CCO/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;d10;s4;d12;s12;d14;s15;d16;s16;s14s18;s19;s20;d21;s22;d23;d20s24;s23;s18;s27;s28;s29;s30;s30;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	-21.3873
Area:	700.771
Solvation:	-38.9066
Coulombic:	-23.9576

Bond Count [?]

All:	35
Single:	25
Double:	10
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	453.526
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	4.33
LogP (Chemaxon):	0.46

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