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Chemical ID: 5666531
Chemical ID:
5666531
Name [?]:
(4-bromophenyl)-[1-(3-dimethylammoniopropyl)-4,5-dioxo-2-phenyl-pyrrolidin-3-ylidene]-methanolate
SMILES [?]:
C[NH+](C)CCCN1C(C(=C(c2ccc(cc2)Br)[O-])C(=O)C1=O)c3ccccc3
InChi [?]:
InChI=1/C22H23BrN2O3/c1-24(2)13-6-14-25-19(15-7-4-3-5-8-15)18(21(27)22(25)28)20(26)16-9-11-17(23)12-10-16/h3-5,7-12,19,26H,6,13-14H2,1-2H3
InChi Info:
AuxInfo=1/1/N:1,3,26,25,27,5,24,28,12,16,13,15,4,6,23,11,14,9,8,10,19,21,17,2,7,18,20,22/E:(1,2)(4,5)(7,8)(9,10)(11,12)/rA:28cCN+CCCCNCCCCCCCCCBrO-COCOCCCCCC/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;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H23BrN2O3 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -42.8246 |
Area: | 573.823 |
Solvation: | -57.1702 |
Coulombic: | -3.54979 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 443.334 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.56 |
LogP (Chemaxon): | -0.61 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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