ChemDB: Chemical Search
Download
Chemical ID: 5928782
Chemical ID:
5928782
Name [?]:
4-bromo-8-(3,4-dimethoxyphenyl)-N-(1,1,3,3-tetramethylbutyl)-6,9-diazabicyclo[4.3.0]nona-2,4,7,9-tetraen-7-amine
SMILES [?]:
CC(C)(C)CC(C)(C)Nc1c(nc2n1cc(cc2)Br)c3ccc(c(c3)OC)OC
InChi [?]:
InChI=1/C23H30BrN3O2/c1-22(2,3)14-23(4,5)26-21-20(25-19-11-9-16(24)13-27(19)21)15-8-10-17(28-6)18(12-15)29-7/h8-13,26H,14H2,1-7H3
InChi Info:
AuxInfo=1/0/N:1,3,4,7,8,29,27,21,17,22,18,25,15,5,20,16,23,24,13,11,10,2,6,19,12,9,14,28,26/E:(1,2,3)(4,5)/rA:29nCCCCCCCCNCCNCNCCCCBrCCCCCCOCOC/rB:s1;s2;s2;s2;s5;s6;s6;s6;s9;d10;s11;d12;s10s13;s14;d15;s16;s13d17;s16;s11;s20;d21;s22;d23;d20s24;s24;s26;s23;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H30BrN3O2 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.0821 |
Area: | 590.192 |
Solvation: | -4.67272 |
Coulombic: | -39.2152 |
Bond Count [?]
All: | 31 |
Single: | 24 |
Double: | 7 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 460.407 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 6.7 |
LogP (Chemaxon): | 5.69 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|