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Chemical ID: 7174761
Chemical ID:
7174761
Name [?]:
3-[4-(4-bromobenzoyl)-3-hydroxy-2-oxo-5-phenyl-5H-pyrrol-1-yl]propyl-dimethyl-ammonium
SMILES [?]:
C[NH+](C)CCCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)Br)c3ccccc3
InChi [?]:
InChI=1/C22H23BrN2O3/c1-24(2)13-6-14-25-19(15-7-4-3-5-8-15)18(21(27)22(25)28)20(26)16-9-11-17(23)12-10-16/h3-5,7-12,19,27H,6,13-14H2,1-2H3/p+1
InChi Info:
AuxInfo=1/1/N:1,3,26,25,27,5,24,28,17,21,18,20,4,6,23,16,19,9,8,14,10,11,22,2,7,15,13,12/E:(1,2)(4,5)(7,8)(9,10)(11,12)/rA:28cCN+CCCCNCCCCOOCOCCCCCCBrCCCCCC/rB:s1;s2;s2;s4;s5;s6;s7;s8;d9;s7s10;d11;s10;s9;d14;s14;s16;d17;s18;d19;d16s20;s19;s8;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H24BrN2O3+ |
All Atoms: | 52 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -20.1849 |
Area: | 616.038 |
Solvation: | -35.5858 |
Coulombic: | -14.0807 |
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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