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Chemical ID: 6326945
Chemical ID:
6326945
Name [?]:
N,N'-bis[(3,4-dimethoxyphenyl)methyleneamino]butanediamide
SMILES [?]:
COc1ccc(cc1OC)C=NNC(=O)CCC(=O)NN=Cc2ccc(c(c2)OC)OC
InChi [?]:
InChI=1/C22H26N4O6/c1-29-17-7-5-15(11-19(17)31-3)13-23-25-21(27)9-10-22(28)26-24-14-16-6-8-18(30-2)20(12-16)32-4/h5-8,11-14H,9-10H2,1-4H3,(H,25,27)(H,26,28)
InChi Info:
AuxInfo=1/1/N:1,32,10,30,5,24,4,25,16,17,7,28,11,22,6,23,3,26,8,27,14,18,12,21,13,20,15,19,2,31,9,29/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)/gE:(1,2)/rA:32nCOCCCCCCOCCNNCOCCCONNCCCCCCCOCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;w11;s12;s13;d14;s14;s16;s17;d18;s18;s20;w21;s22;s23;d24;s25;d26;d23s27;s27;s29;s26;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H26N4O6 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.2677 |
Area: | 715.995 |
Solvation: | -12.6322 |
Coulombic: | -60.469 |
Bond Count [?]
All: | 33 |
Single: | 23 |
Double: | 10 |
Rotors: | 13 |
Chiral: | 2 |
Rigid Segments: | 11 |
Chemical Properties
Molecular Weight: | 442.465 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 10 |
XLogP: | 3.13 |
LogP (Chemaxon): | 1.97 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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