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Chemical ID: 5928742
Chemical ID:
5928742
Name [?]:
8-(4-ethoxyphenyl)-N-(1,1,3,3-tetramethylbutyl)-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-9-amine
SMILES [?]:
CCOc1ccc(cc1)c2c(n3ccccc3n2)NC(C)(C)CC(C)(C)C
InChi [?]:
InChI=1/C23H31N3O/c1-7-27-18-13-11-17(12-14-18)20-21(25-23(5,6)16-22(2,3)4)26-15-9-8-10-19(26)24-20/h8-15,25H,7,16H2,1-6H3
InChi Info:
AuxInfo=1/0/N:1,25,26,27,21,22,2,15,14,16,6,8,5,9,13,23,7,4,17,10,11,24,20,18,19,12,3/E:(2,3,4)(5,6)(11,12)(13,14)/rA:27nCCOCCCCCCCCNCCCCCNNCCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;d10;s11;s12;d13;s14;d15;s12s16;s10d17;s11;s19;s20;s20;s20;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H31N3O |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.2032 |
Area: | 553.193 |
Solvation: | -2.62661 |
Coulombic: | -33.6046 |
Bond Count [?]
All: | 29 |
Single: | 22 |
Double: | 7 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 365.512 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 6.76 |
LogP (Chemaxon): | 5.49 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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