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Chemical ID: 5025706
Chemical ID:
5025706
Name [?]:
N,N'-bis[(4-chlorophenyl)methyl]octane-1,8-diamine
SMILES [?]:
c1cc(ccc1CNCCCCCCCCNCc2ccc(cc2)Cl)Cl
InChi [?]:
InChI=1/C22H30Cl2N2/c23-21-11-7-19(8-12-21)17-25-15-5-3-1-2-4-6-16-26-18-20-9-13-22(24)14-10-20/h7-14,25-26H,1-6,15-18H2
InChi Info:
AuxInfo=1/0/N:12,13,11,14,10,15,1,5,20,24,2,4,21,23,9,16,7,18,6,19,3,22,26,25,8,17/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)/rA:26nCCCCCCCNCCCCCCCCNCCCCCCCClCl/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;d20;s21;d22;d19s23;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H30Cl2N2 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 15.8393 |
Area: | 711.249 |
Solvation: | -1.94192 |
Coulombic: | -22.8161 |
Bond Count [?]
All: | 27 |
Single: | 21 |
Double: | 6 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 393.392 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 2 |
XLogP: | 6.67 |
LogP (Chemaxon): | 6.09 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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