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Chemical ID: 5671873
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
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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