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Chemical ID: 7186063
Chemical ID:
7186063
Name [?]:
diethyl-[3-[3-hydroxy-4-(4-methylbenzoyl)-2-oxo-5-(4-propoxyphenyl)-5H-pyrrol-1-yl]propyl]ammonium
SMILES [?]:
CCCOc1ccc(cc1)C2C(=C(C(=O)N2CCC[NH+](CC)CC)O)C(=O)c3ccc(cc3)C
InChi [?]:
InChI=1/C28H36N2O4/c1-5-19-34-23-15-13-21(14-16-23)25-24(26(31)22-11-9-20(4)10-12-22)27(32)28(33)30(25)18-8-17-29(6-2)7-3/h9-16,25,32H,5-8,17-19H2,1-4H3/p+1
InChi Info:
AuxInfo=1/1/N:1,22,24,34,2,21,23,18,30,32,29,33,7,9,6,10,19,17,3,31,8,28,5,12,11,26,13,14,20,16,27,25,15,4/E:(2,3)(6,7)(9,10)(11,12)(13,14)(15,16)/rA:34cCCCOCCCCCCCCCCONCCCN+CCCCOCOCCCCCCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;s11;d12;s13;d14;s11s14;s16;s17;s18;s19;s20;s21;s20;s23;s13;s12;d26;s26;s28;d29;s30;d31;d28s32;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H37N2O4+ |
All Atoms: | 71 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -16.218 |
Area: | 726.125 |
Solvation: | -34.3712 |
Coulombic: | -22.5867 |
Bond Count [?]
All: | 36 |
Single: | 27 |
Double: | 9 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 465.604 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 5.39 |
LogP (Chemaxon): | 1.04 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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