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Chemical ID: 7156111
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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