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Chemical ID: 5664928
Chemical ID:
5664928
Name [?]:
[1-(3-dimethylammoniopropyl)-2-(4-ethoxyphenyl)-4,5-dioxo-pyrrolidin-3-ylidene]-(4-methoxy-2-methyl-phenyl)-methanolate
SMILES [?]:
CCOc1ccc(cc1)C2C(=C(c3ccc(cc3C)OC)[O-])C(=O)C(=O)N2CCC[NH+](C)C
InChi [?]:
InChI=1/C26H32N2O5/c1-6-33-19-10-8-18(9-11-19)23-22(24(29)21-13-12-20(32-5)16-17(21)2)25(30)26(31)28(23)15-7-14-27(3)4/h8-13,16,23,29H,6-7,14-15H2,1-5H3
InChi Info:
AuxInfo=1/1/N:1,19,32,33,21,2,29,6,8,5,9,15,14,30,28,17,18,7,4,16,13,11,10,12,23,25,31,27,22,24,26,20,3/E:(3,4)(8,9)(10,11)/rA:33cCCOCCCCCCCCCCCCCCCCOCO-COCONCCCN+CC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;w11;s12;s13;d14;s15;d16;d13s17;s18;s16;s20;s12;s11;d23;s23;d25;s10s25;s27;s28;s29;s30;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H32N2O5 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -42.9522 |
Area: | 684.629 |
Solvation: | -60.068 |
Coulombic: | -15.196 |
Bond Count [?]
All: | 35 |
Single: | 26 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 452.543 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 3.46 |
LogP (Chemaxon): | -0.79 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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