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Chemical ID: 7483592
Chemical ID:
7483592
Name [?]:
N,N'-bis[2-(tert-butylcarbamoyl)phenyl]hexanediamide
SMILES [?]:
CC(C)(C)NC(=O)c1ccccc1NC(=O)CCCCC(=O)Nc2ccccc2C(=O)NC(C)(C)C
InChi [?]:
InChI=1/C28H38N4O4/c1-27(2,3)31-25(35)19-13-7-9-15-21(19)29-23(33)17-11-12-18-24(34)30-22-16-10-8-14-20(22)26(36)32-28(4,5)6/h7-10,13-16H,11-12,17-18H2,1-6H3,(H,29,33)(H,30,34)(H,31,35)(H,32,36)
InChi Info:
AuxInfo=1/1/N:1,3,4,34,35,36,10,27,11,26,18,19,9,28,12,25,17,20,8,29,13,24,15,21,6,30,2,33,14,23,5,32,16,22,7,31/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)/gE:(1,2)(3,4)/rA:36nCCCCNCOCCCCCCNCOCCCCCONCCCCCCCONCCCC/rB:s1;s2;s2;s2;s5;d6;s6;s8;d9;s10;d11;d8s12;s13;s14;d15;s15;s17;s18;s19;s20;d21;s21;s23;s24;d25;s26;d27;d24s28;s29;d30;s30;s32;s33;s33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H38N4O4 |
All Atoms: | 74 |
Heavy Atoms: | 36 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 15.5786 |
Area: | 789.476 |
Solvation: | -4.15829 |
Coulombic: | -84.8704 |
Bond Count [?]
All: | 37 |
Single: | 27 |
Double: | 10 |
Rotors: | 15 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 494.626 |
H-Bond Donors: | 4 |
H-Bond Acceptors: | 8 |
XLogP: | 4.99 |
LogP (Chemaxon): | 4.26 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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