Chemical ID: 5928782

CC(C)(C)CC(C)(C)Nc1c(nc2n1cc(cc2)Br)c3ccc(c(c3)OC)OC
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.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue