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Chemical ID: 7161436

C[NH+](C)CCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)F)c3ccc(c(c3)OC)OC

Chemical ID:

7161436

Name [?]:

2-[2-(3,4-dimethoxyphenyl)-3-(4-fluorobenzoyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethyl-dimethyl-ammonium

SMILES [?]:

C[NH+](C)CCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)F)c3ccc(c(c3)OC)OC

InChi [?]:

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

InChi Info:

AuxInfo=1/1/N:1,3,31,29,16,20,23,17,19,24,4,5,27,15,22,18,25,26,8,7,13,9,10,21,2,6,14,12,11,30,28/E:(1,2)(5,6)(8,9)/rA:31cCN+CCCNCCCCOOCOCCCCCCFCCCCCCOCOC/rB:s1;s2;s2;s4;s5;s6;s7;d8;s6s9;d10;s9;s8;d13;s13;s15;d16;s17;d18;d15s19;s18;s7;s22;d23;s24;d25;d22s26;s26;s28;s25;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	-26.3936
Area:	631.315
Solvation:	-42.1765
Coulombic:	-26.1884

Bond Count [?]

All:	33
Single:	24
Double:	9
Rotors:	8
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	429.461
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	2.77
LogP (Chemaxon):	-0.72

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

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

Chemical Mix	Source	External ID	Descriptor	Value