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Chemical ID: 6632476
Chemical ID:
6632476
Name [?]:
N,N'-bis(3-bromophenyl)-3-methyl-hexanediamide
SMILES [?]:
CC(CCC(=O)Nc1cccc(c1)Br)CC(=O)Nc2cccc(c2)Br
InChi [?]:
InChI=1/C19H20Br2N2O2/c1-13(10-19(25)23-17-7-3-5-15(21)12-17)8-9-18(24)22-16-6-2-4-14(20)11-16/h2-7,11-13H,8-10H2,1H3,(H,22,24)(H,23,25)
InChi Info:
AuxInfo=1/1/N:1,10,21,11,22,9,20,3,4,15,13,24,2,12,23,8,19,5,16,14,25,7,18,6,17/rA:25cCCCCCONCCCCCCBrCCONCCCCCCBr/rB:s1;s2;s3;s4;d5;s5;s7;s8;d9;s10;d11;d8s12;s12;s2;s15;d16;s16;s18;s19;d20;s21;d22;d19s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H20Br2N2O2 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.081 |
Area: | 612.195 |
Solvation: | -3.22388 |
Coulombic: | -41.0595 |
Bond Count [?]
All: | 26 |
Single: | 18 |
Double: | 8 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 468.182 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 4.82 |
LogP (Chemaxon): | 5.41 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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