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Chemical ID: 7156111

Cc1cc(ccc1OCC(C)C)C(=C2C(N(C(=O)C2=O)CC[NH+](C)C)c3ccc(cc3)F)O

Chemical ID:

7156111

Name [?]:

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

SMILES [?]:

Cc1cc(ccc1OCC(C)C)C(=C2C(N(C(=O)C2=O)CC[NH+](C)C)c3ccc(cc3)F)O

InChi [?]:

InChI=1/C26H31FN2O4/c1-16(2)15-33-21-11-8-19(14-17(21)3)24(30)22-23(18-6-9-20(27)10-7-18)29(13-12-28(4)5)26(32)25(22)31/h6-11,14,16,23,30H,12-13,15H2,1-5H3/p+1

InChi Info:

AuxInfo=1/1/N:11,12,1,24,25,27,31,5,28,30,6,22,21,3,9,10,2,26,4,29,7,14,15,13,19,17,32,23,16,33,20,18,8/E:(1,2)(4,5)(6,7)(9,10)/rA:33cCCCCCCCOCCCCCCCNCOCOCCN+CCCCCCCCFO/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;s10;s10;s4;w13;s14;s15;s16;d17;s14s17;d19;s16;s21;s22;s23;s23;s15;s26;d27;s28;d29;d26s30;s29;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₃₂FN₂O₄₊
All Atoms:	65
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	-22.7645
Area:	697.444
Solvation:	-40.2006
Coulombic:	-21.3251

Bond Count [?]

All:	35
Single:	26
Double:	9
Rotors:	8
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	455.542
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	3.79
LogP (Chemaxon):	0.91

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value