Chemical ID: 5669030

Cc1cc(ccc1C(=C2C(N(C(=O)C2=O)CCC[NH+](C)C)c3ccc(cc3)Br)[O-])OCC(C)C
Chemical ID:
5669030
Name [?]:
[2-(4-bromophenyl)-1-(3-dimethylammoniopropyl)-4,5-dioxo-pyrrolidin-3-ylidene]-(4-isobutoxy-2-methyl-phenyl)-methanolate
SMILES [?]:
Cc1cc(ccc1C(=C2C(N(C(=O)C2=O)CCC[NH+](C)C)c3ccc(cc3)Br)[O-])OCC(C)C
InChi [?]:
None
InChi Info:
None

Chemical Details

Atom Count
Formula:C27H33BrN2O4
All Atoms:34
Heavy Atoms:34
Chiral Atoms:1
ZAP Information [?]
Total:-39.7912
Area:708.152
Solvation:-57.495
Coulombic:-10.6278
Bond Count [?]
All:36
Single:27
Double:9
Rotors:9
Chiral:1
Rigid Segments:7
Chemical Properties
Molecular Weight:529.466
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:4.99
LogP (Chemaxon):1.06

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