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Chemical ID: 4829845
Chemical ID:
4829845
Name [?]:
9-(2,4-dimethylphenyl)-5-(3,5-dimethyl-1-piperidyl)-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraene
SMILES [?]:
Cc1ccc(c(c1)C)n2c3c(cn2)c(ncn3)N4CC(CC(C4)C)C
InChi [?]:
InChI=1/C20H25N5/c1-13-5-6-18(16(4)8-13)25-20-17(9-23-25)19(21-12-22-20)24-10-14(2)7-15(3)11-24/h5-6,8-9,12,14-15H,7,10-11H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,24,25,8,3,4,21,7,12,23,19,16,2,22,20,6,11,5,14,10,15,17,13,18,9/E:(2,3)(10,11)(14,15)/rA:25cCCCCCCCCNCCCNCNCNNCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;s10;s11;s9d12;d11;s14;d15;d10s16;s14;s18;s19;s20;s21;s18s22;s22;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H25N5 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 11.332 |
Area: | 536.129 |
Solvation: | -2.07122 |
Coulombic: | -24.1454 |
Bond Count [?]
All: | 28 |
Single: | 21 |
Double: | 7 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 335.446 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 5.01 |
LogP (Chemaxon): | 5.12 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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