Chemical ID: 5671873

C[NH+](C)CCCN1C(C(=C(c2ccc(cc2)OCC=C)[O-])C(=O)C1=O)c3cccc(c3)Br
Chemical ID:
5671873
Name [?]:
(4-allyloxyphenyl)-[2-(3-bromophenyl)-1-(3-dimethylammoniopropyl)-4,5-dioxo-pyrrolidin-3-ylidene]-methanolate
SMILES [?]:
C[NH+](C)CCCN1C(C(=C(c2ccc(cc2)OCC=C)[O-])C(=O)C1=O)c3cccc(c3)Br
InChi [?]:
InChI=1/C25H27BrN2O4/c1-4-15-32-20-11-9-17(10-12-20)23(29)21-22(18-7-5-8-19(26)16-18)28(25(31)24(21)30)14-6-13-27(2)3/h4-5,7-12,16,22,29H,1,6,13-15H2,2-3H3
InChi Info:
AuxInfo=1/1/N:20,1,3,19,28,5,27,29,12,16,13,15,4,6,18,31,11,26,30,14,9,8,10,22,24,32,2,7,21,23,25,17/E:(2,3)(9,10)(11,12)/rA:32cCN+CCCCNCCCCCCCCCOCCCO-COCOCCCCCCBr/rB:s1;s2;s2;s4;s5;s6;s7;s8;w9;s10;s11;d12;s13;d14;d11s15;s14;s17;s18;d19;s10;s9;d22;s7s22;d24;s8;s26;d27;s28;d29;d26s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C25H27BrN2O4
All Atoms:32
Heavy Atoms:32
Chiral Atoms:1
ZAP Information [?]
Total:-41.8225
Area:656.678
Solvation:-58.2395
Coulombic:-12.1091
Bond Count [?]
All:34
Single:24
Double:10
Rotors:9
Chiral:1
Rigid Segments:7
Chemical Properties
Molecular Weight:499.397
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:4.09
LogP (Chemaxon):-0.01

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