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Chemical ID: 7136796
Chemical ID:
7136796
Name [?]:
2-[2-(4-ethoxy-3-methoxy-phenyl)-4-hydroxy-3-(4-methoxy-2-methyl-benzoyl)-5-oxo-2H-pyrrol-1-yl]ethyl-dimethyl-ammonium
SMILES [?]:
CCOc1ccc(cc1OC)C2C(=C(C(=O)N2CC[NH+](C)C)O)C(=O)c3ccc(cc3C)OC
InChi [?]:
InChI=1/C26H32N2O6/c1-7-34-20-11-8-17(15-21(20)33-6)23-22(25(30)26(31)28(23)13-12-27(3)4)24(29)19-10-9-18(32-5)14-16(19)2/h8-11,14-15,23,30H,7,12-13H2,1-6H3/p+1
InChi Info:
AuxInfo=1/1/N:1,32,21,22,34,11,2,6,28,27,5,19,18,30,8,31,7,29,26,4,9,13,12,24,14,15,20,17,25,23,16,33,10,3/E:(3,4)/rA:34cCCOCCCCCCOCCCCCONCCN+CCOCOCCCCCCCOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s7;s12;d13;s14;d15;s12s15;s17;s18;s19;s20;s20;s14;s13;d24;s24;s26;d27;s28;d29;d26s30;s31;s29;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H33N2O6+ |
All Atoms: | 67 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -23.7854 |
Area: | 695.588 |
Solvation: | -41.1751 |
Coulombic: | -31.2594 |
Bond Count [?]
All: | 36 |
Single: | 27 |
Double: | 9 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 469.55 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 8 |
XLogP: | 3.39 |
LogP (Chemaxon): | -0.25 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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