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Chemical ID: 7174795
Chemical ID:
7174795
Name [?]:
4-(4-chlorobenzoyl)-3-hydroxy-5-(4-isopropylphenyl)-1-[2-(1-oxa-4-azoniacyclohex-4-yl)ethyl]-5H-pyrrol-2-one
SMILES [?]:
CC(C)c1ccc(cc1)C2C(=C(C(=O)N2CC[NH+]3CCOCC3)O)C(=O)c4ccc(cc4)Cl
InChi [?]:
InChI=1/C26H29ClN2O4/c1-17(2)18-3-5-19(6-4-18)23-22(24(30)20-7-9-21(27)10-8-20)25(31)26(32)29(23)12-11-28-13-15-33-16-14-28/h3-10,17,23,31H,11-16H2,1-2H3/p+1
InChi Info:
AuxInfo=1/1/N:1,3,5,9,6,8,28,32,29,31,17,16,19,23,20,22,2,4,7,27,30,11,10,25,12,13,33,18,15,26,24,14,21/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)(15,16)/rA:33cCCCCCCCCCCCCCONCCN+CCOCCOCOCCCCCCCl/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s7;s10;d11;s12;d13;s10s13;s15;s16;s17;s18;s19;s20;s21;s18s22;s12;s11;d25;s25;s27;d28;s29;d30;d27s31;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H30ClN2O4+ |
All Atoms: | 63 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -19.7136 |
Area: | 699.493 |
Solvation: | -37.2009 |
Coulombic: | -19.1315 |
Bond Count [?]
All: | 36 |
Single: | 27 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 469.98 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 4.68 |
LogP (Chemaxon): | 2.2 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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