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Chemical ID: 5928069
Chemical ID:
5928069
Name [?]:
4-methyl-N-tert-butyl-8-(4-tert-butylphenyl)-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-9-amine
SMILES [?]:
Cc1ccn2c(c1)nc(c2NC(C)(C)C)c3ccc(cc3)C(C)(C)C
InChi [?]:
InChI=1/C22H29N3/c1-15-12-13-25-18(14-15)23-19(20(25)24-22(5,6)7)16-8-10-17(11-9-16)21(2,3)4/h8-14,24H,1-7H3
InChi Info:
AuxInfo=1/0/N:1,23,24,25,13,14,15,17,21,18,20,3,4,7,2,16,19,6,9,10,22,12,8,11,5/E:(2,3,4)(5,6,7)(8,9)(10,11)/rA:25nCCCCNCCNCCNCCCCCCCCCCCCCC/rB:s1;s2;d3;s4;s5;d2s6;d6;s8;s5d9;s10;s11;s12;s12;s12;s9;s16;d17;s18;d19;d16s20;s19;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H29N3 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.9644 |
Area: | 539.24 |
Solvation: | -1.51658 |
Coulombic: | -26.5053 |
Bond Count [?]
All: | 27 |
Single: | 20 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 335.486 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 1 |
XLogP: | 6.55 |
LogP (Chemaxon): | 5.87 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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