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Chemical ID: 5928726
Chemical ID:
5928726
Name [?]:
5-benzyloxy-8-isopropyl-N-(1,1,3,3-tetramethylbutyl)-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-9-amine
SMILES [?]:
CC(C)c1c(n2cccc(c2n1)OCc3ccccc3)NC(C)(C)CC(C)(C)C
InChi [?]:
InChI=1/C25H35N3O/c1-18(2)21-23(27-25(6,7)17-24(3,4)5)28-15-11-14-20(22(28)26-21)29-16-19-12-9-8-10-13-19/h8-15,18,27H,16-17H2,1-7H3
InChi Info:
AuxInfo=1/0/N:1,3,27,28,29,23,24,18,17,19,8,16,20,9,7,14,25,2,15,10,4,11,5,26,22,12,21,6,13/E:(1,2)(3,4,5)(6,7)(9,10)(12,13)/rA:29nCCCCCNCCCCCNOCCCCCCCNCCCCCCCC/rB:s1;s2;s2;d4;s5;s6;d7;s8;d9;s6s10;s4d11;s10;s13;s14;s15;d16;s17;d18;d15s19;s5;s21;s22;s22;s22;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H35N3O |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.0956 |
Area: | 614.908 |
Solvation: | -3.27715 |
Coulombic: | -34.7765 |
Bond Count [?]
All: | 31 |
Single: | 24 |
Double: | 7 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 393.565 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 7.2 |
LogP (Chemaxon): | 6.2 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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