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Chemical ID: 3967440
Chemical ID:
3967440
Name [?]:
N,N'-bis[6-[(2-methoxyphenyl)methylamino]hexyl]octane-1,8-diamine
SMILES [?]:
COc1ccccc1CNCCCCCCNCCCCCCCCNCCCCCCNCc2ccccc2OC
InChi [?]:
InChI=1/C36H62N4O2/c1-41-35-23-13-11-21-33(35)31-39-29-19-9-7-17-27-37-25-15-5-3-4-6-16-26-38-28-18-8-10-20-30-40-32-34-22-12-14-24-36(34)42-2/h11-14,21-24,37-40H,3-10,15-20,25-32H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,42,21,22,20,23,14,29,13,30,6,37,5,38,19,24,15,28,12,31,7,36,4,39,18,25,16,27,11,32,9,34,8,35,3,40,17,26,10,33,2,41/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)(39,40)(41,42)/rA:42nCOCCCCCCCNCCCCCCNCCCCCCCCNCCCCCCNCCCCCCCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;d36;s37;d38;d35s39;s40;s41;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C36H62N4O2 |
All Atoms: | 42 |
Heavy Atoms: | 42 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 20.9693 |
Area: | 1069.55 |
Solvation: | -5.76953 |
Coulombic: | -54.2898 |
Bond Count [?]
All: | 43 |
Single: | 37 |
Double: | 6 |
Rotors: | 29 |
Chiral: | 0 |
Rigid Segments: | 17 |
Chemical Properties
Molecular Weight: | 582.903 |
H-Bond Donors: | 4 |
H-Bond Acceptors: | 6 |
XLogP: | 7.35 |
LogP (Chemaxon): | 6.38 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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