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Chemical ID: 5679798
Chemical ID:
5679798
Name [?]:
(4-bromophenyl)-[2-(4-chlorophenyl)-1-(3-dimethylammoniopropyl)-4,5-dioxo-pyrrolidin-3-ylidene]-methanolate
SMILES [?]:
C[NH+](C)CCCN1C(C(=C(c2ccc(cc2)Br)[O-])C(=O)C1=O)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C22H22BrClN2O3/c1-25(2)12-3-13-26-19(14-6-10-17(24)11-7-14)18(21(28)22(26)29)20(27)15-4-8-16(23)9-5-15/h4-11,19,27H,3,12-13H2,1-2H3
InChi Info:
AuxInfo=1/1/N:1,3,5,12,16,24,28,13,15,25,27,4,6,23,11,14,26,9,8,10,19,21,17,29,2,7,18,20,22/E:(1,2)(4,5)(6,7)(8,9)(10,11)/rA:29cCN+CCCCNCCCCCCCCCBrO-COCOCCCCCCCl/rB:s1;s2;s2;s4;s5;s6;s7;s8;w9;s10;s11;d12;s13;d14;d11s15;s14;s10;s9;d19;s7s19;d21;s8;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H22BrClN2O3 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -41.717 |
Area: | 606.172 |
Solvation: | -56.8713 |
Coulombic: | -3.82952 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 477.778 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.19 |
LogP (Chemaxon): | -0.17 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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