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Chemical ID: 7156202
Chemical ID:
7156202
Name [?]:
3-[2-(4-fluorophenyl)-4-hydroxy-3-(4-isobutoxy-3-methyl-benzoyl)-5-oxo-2H-pyrrol-1-yl]propyl-dimethyl-ammonium
SMILES [?]:
Cc1cc(ccc1OCC(C)C)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)F)CCC[NH+](C)C)O
InChi [?]:
InChI=1/C27H33FN2O4/c1-17(2)16-34-22-12-9-20(15-18(22)3)25(31)23-24(19-7-10-21(28)11-8-19)30(27(33)26(23)32)14-6-13-29(4)5/h7-12,15,17,24,32H,6,13-14,16H2,1-5H3/p+1
InChi Info:
AuxInfo=1/1/N:11,12,1,32,33,29,22,26,5,23,25,6,30,28,3,9,10,2,21,4,24,7,15,20,13,16,17,27,31,19,14,34,18,8/E:(1,2)(4,5)(7,8)(10,11)/rA:34cCCCCCCCOCCCCCOCCCONCCCCCCCFCCCN+CCO/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;s10;s10;s4;d13;s13;d15;s16;d17;s17;s15s19;s20;s21;d22;s23;d24;d21s25;s24;s19;s28;s29;s30;s31;s31;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H34FN2O4+ |
All Atoms: | 68 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -20.9428 |
Area: | 709.716 |
Solvation: | -38.6857 |
Coulombic: | -23.0744 |
Bond Count [?]
All: | 36 |
Single: | 27 |
Double: | 9 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 469.568 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 4.79 |
LogP (Chemaxon): | 0.93 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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