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Chemical ID: 4290695
Chemical ID:
4290695
Name [?]:
N,N'-bis(2-bromo-4-methyl-phenyl)terephthalamide
SMILES [?]:
Cc1ccc(c(c1)Br)NC(=O)c2ccc(cc2)C(=O)Nc3ccc(cc3Br)C
InChi [?]:
InChI=1/C22H18Br2N2O2/c1-13-3-9-19(17(23)11-13)25-21(27)15-5-7-16(8-6-15)22(28)26-20-10-4-14(2)12-18(20)24/h3-12H,1-2H3,(H,25,27)(H,26,28)
InChi Info:
AuxInfo=1/1/N:1,28,3,23,13,17,14,16,4,22,7,25,2,24,12,15,6,26,5,21,10,18,8,27,9,20,11,19/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)/gE:(1,2)/rA:28nCCCCCCCBrNCOCCCCCCCONCCCCCCBrC/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;d10;s10;s12;d13;s14;d15;d12s16;s15;d18;s18;s20;s21;d22;s23;d24;d21s25;s26;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H18Br2N2O2 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.3617 |
Area: | 633.34 |
Solvation: | -2.47182 |
Coulombic: | -45.5338 |
Bond Count [?]
All: | 30 |
Single: | 19 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 502.199 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 6.43 |
LogP (Chemaxon): | 5.38 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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