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Chemical ID: 7148279

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

Chemical ID:

7148279

Name [?]:

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

SMILES [?]:

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

InChi [?]:

InChI=1/C25H29FN2O5/c1-5-27(6-2)13-14-28-22(17-9-12-19(32-3)20(15-17)33-4)21(24(30)25(28)31)23(29)16-7-10-18(26)11-8-16/h7-12,15,22,30H,5-6,13-14H2,1-4H3/p+1

InChi Info:

AuxInfo=1/1/N:1,5,33,31,2,4,18,22,25,19,21,26,6,7,29,17,24,20,27,28,10,9,15,11,12,23,3,8,16,14,13,32,30/E:(1,2)(5,6)(7,8)(10,11)/rA:33cCCN+CCCCNCCCCOOCOCCCCCCFCCCCCCOCOC/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;d10;s8s11;d12;s11;s10;d15;s15;s17;d18;s19;d20;d17s21;s20;s9;s24;d25;s26;d27;d24s28;s28;s30;s27;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₃₀FN₂O₅₊
All Atoms:	63
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	-23.4184
Area:	660.054
Solvation:	-39.9198
Coulombic:	-27.4181

Bond Count [?]

All:	35
Single:	26
Double:	9
Rotors:	10
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	457.515
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	3.62
LogP (Chemaxon):	-0.09

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