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Chemical ID: 7161409
Chemical ID:
7161409
Name [?]:
2-[2-(3,4-dichlorophenyl)-3-(hydroxy-phenyl-methylene)-4,5-dioxo-pyrrolidin-1-yl]ethyl-dimethyl-ammonium
SMILES [?]:
C[NH+](C)CCN1C(C(=C(c2ccccc2)O)C(=O)C1=O)c3ccc(c(c3)Cl)Cl
InChi [?]:
InChI=1/C21H20Cl2N2O3/c1-24(2)10-11-25-18(14-8-9-15(22)16(23)12-14)17(20(27)21(25)28)19(26)13-6-4-3-5-7-13/h3-9,12,18,26H,10-11H2,1-2H3/p+1
InChi Info:
AuxInfo=1/1/N:1,3,13,12,14,11,15,22,23,4,5,26,10,21,24,25,8,7,9,17,19,28,27,2,6,16,18,20/E:(1,2)(4,5)(6,7)/rA:28cCN+CCCNCCCCCCCCCOCOCOCCCCCCClCl/rB:s1;s2;s2;s4;s5;s6;s7;w8;s9;s10;d11;s12;d13;d10s14;s9;s8;d17;s6s17;d19;s7;s21;d22;s23;d24;d21s25;s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H21Cl2N2O3+ |
All Atoms: | 49 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -22.9793 |
Area: | 576.454 |
Solvation: | -37.3906 |
Coulombic: | -12.4493 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 420.309 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 3.65 |
LogP (Chemaxon): | 0.0 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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