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Chemical ID: 4640317
Chemical ID:
4640317
Name [?]:
N,N'-bis[(4-hydroxy-3-methoxy-phenyl)methyleneamino]dodecanediamide
SMILES [?]:
COc1cc(ccc1O)C=NNC(=O)CCCCCCCCCCC(=O)NN=Cc2ccc(c(c2)OC)O
InChi [?]:
InChI=1/C28H38N4O6/c1-37-25-17-21(13-15-23(25)33)19-29-31-27(35)11-9-7-5-3-4-6-8-10-12-28(36)32-30-20-22-14-16-24(34)26(18-22)38-2/h13-20,33-34H,3-12H2,1-2H3,(H,31,35)(H,32,36)
InChi Info:
AuxInfo=1/1/N:1,37,19,20,18,21,17,22,16,23,15,24,6,31,7,32,4,35,10,29,5,30,8,33,3,34,13,25,11,28,12,27,9,38,14,26,2,36/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)(33,34)(35,36)(37,38)/gE:(1,2)/rA:38nCOCCCCCCOCNNCOCCCCCCCCCCCONNCCCCCCCOCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s5;w10;s11;s12;d13;s13;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;d25;s25;s27;w28;s29;s30;d31;s32;d33;d30s34;s34;s36;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H38N4O6 |
All Atoms: | 38 |
Heavy Atoms: | 38 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.843 |
Area: | 887.408 |
Solvation: | -11.3422 |
Coulombic: | -81.3671 |
Bond Count [?]
All: | 39 |
Single: | 29 |
Double: | 10 |
Rotors: | 19 |
Chiral: | 2 |
Rigid Segments: | 13 |
Chemical Properties
Molecular Weight: | 526.625 |
H-Bond Donors: | 4 |
H-Bond Acceptors: | 10 |
XLogP: | 7.15 |
LogP (Chemaxon): | 5.08 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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