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Chemical ID: 4038477
Chemical ID:
4038477
Name [?]:
4-(2-diallylaminoethyl)-N,N-bis[4-(2-diallylaminoethyl)piperazin-6-yl]-piperazine-1-carboxamide
SMILES [?]:
C=CCN(CCN1CCN(CC1)C(=O)Nc2cc(cc(c2)C(F)(F)F)C(F)(F)F)CC=C
InChi [?]:
InChI=1/C21H26F6N4O/c1-3-5-29(6-4-2)7-8-30-9-11-31(12-10-30)19(32)28-18-14-16(20(22,23)24)13-17(15-18)21(25,26)27/h3-4,13-15H,1-2,5-12H2,(H,28,32)
InChi Info:
AuxInfo=1/1/N:1,32,2,31,3,30,5,6,8,12,9,11,19,17,21,18,20,16,13,26,22,27,28,29,23,24,25,15,4,7,10,14/E:(1,2)(3,4)(5,6)(9,10)(11,12)(14,15)(16,17)(20,21)(22,23,24,25,26,27)/rA:32nCCCNCCNCCNCCCONCCCCCCCFFFCFFFCCC/rB:d1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s7s11;s10;d13;s13;s15;s16;d17;s18;d19;d16s20;s20;s22;s22;s22;s18;s26;s26;s26;s4;s30;d31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H26F6N4O |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.3166 |
Area: | 668.46 |
Solvation: | -4.39493 |
Coulombic: | -78.9517 |
Bond Count [?]
All: | 33 |
Single: | 27 |
Double: | 6 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 464.448 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.63 |
LogP (Chemaxon): | 4.62 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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