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Chemical ID: 7186452
Chemical ID:
7186452
Name [?]:
2-[4-(4-chlorobenzoyl)-3-hydroxy-2-oxo-5-(3-propoxyphenyl)-5H-pyrrol-1-yl]ethyl-diethyl-ammonium
SMILES [?]:
CCCOc1cccc(c1)C2C(=C(C(=O)N2CC[NH+](CC)CC)O)C(=O)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C26H31ClN2O4/c1-4-16-33-21-9-7-8-19(17-21)23-22(24(30)18-10-12-20(27)13-11-18)25(31)26(32)29(23)15-14-28(5-2)6-3/h7-13,17,23,31H,4-6,14-16H2,1-3H3/p+1
InChi Info:
AuxInfo=1/1/N:1,21,23,2,20,22,7,8,6,28,32,29,31,18,17,3,10,27,9,30,5,12,11,25,13,14,33,19,16,26,24,15,4/E:(2,3)(5,6)(10,11)(12,13)/rA:33cCCCOCCCCCCCCCCONCCN+CCCCOCOCCCCCCCl/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s9;s11;d12;s13;d14;s11s14;s16;s17;s18;s19;s20;s19;s22;s13;s12;d25;s25;s27;d28;s29;d30;d27s31;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H32ClN2O4+ |
All Atoms: | 65 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -17.4511 |
Area: | 716.674 |
Solvation: | -35.3679 |
Coulombic: | -20.9595 |
Bond Count [?]
All: | 35 |
Single: | 26 |
Double: | 9 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 471.996 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 5.22 |
LogP (Chemaxon): | 1.36 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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