Chemical ID: 7174761

C[NH+](C)CCCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)Br)c3ccccc3
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

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Descriptor Annotations

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