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Chemical ID: 7155867
Chemical ID:
7155867
Name [?]:
3-[3-benzoyl-2-(3-bromophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propyl-dimethyl-ammonium
SMILES [?]:
C[NH+](C)CCCN1C(C(=C(C1=O)O)C(=O)c2ccccc2)c3cccc(c3)Br
InChi [?]:
InChI=1/C22H23BrN2O3/c1-24(2)12-7-13-25-19(16-10-6-11-17(23)14-16)18(21(27)22(25)28)20(26)15-8-4-3-5-9-15/h3-6,8-11,14,19,27H,7,12-13H2,1-2H3/p+1
InChi Info:
AuxInfo=1/1/N:1,3,19,18,20,24,5,17,21,23,25,4,6,27,16,22,26,9,8,14,10,11,28,2,7,15,13,12/E:(1,2)(4,5)(8,9)/rA:28cCN+CCCCNCCCCOOCOCCCCCCCCCCCCBr/rB:s1;s2;s2;s4;s5;s6;s7;s8;d9;s7s10;d11;s10;s9;d14;s14;s16;d17;s18;d19;d16s20;s8;s22;d23;s24;d25;d22s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H24BrN2O3+ |
All Atoms: | 52 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -20.6492 |
Area: | 604.163 |
Solvation: | -35.7533 |
Coulombic: | -13.8635 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 444.342 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 4.21 |
LogP (Chemaxon): | 0.16 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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