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Chemical ID: 4687581
Chemical ID:
4687581
Name [?]:
bis[2-(4-chlorophenyl)-2-oxo-ethyl]-dimethyl-ammonium
SMILES [?]:
C[N+](C)(CC(=O)c1ccc(cc1)Cl)CC(=O)c2ccc(cc2)Cl
InChi [?]:
InChI=1/C18H18Cl2NO2/c1-21(2,11-17(22)13-3-7-15(19)8-4-13)12-18(23)14-5-9-16(20)10-6-14/h3-10H,11-12H2,1-2H3/q+1
InChi Info:
AuxInfo=1/0/N:1,3,8,12,18,22,9,11,19,21,4,14,7,17,10,20,5,15,13,23,2,6,16/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(22,23)/CRV:21+1/rA:23nCN+CCCOCCCCCCClCCOCCCCCCCl/rB:s1;s2;s2;s4;d5;s5;s7;d8;s9;d10;d7s11;s10;s2;s14;d15;s15;s17;d18;s19;d20;d17s21;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H18Cl2NO2+ |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -17.8508 |
Area: | 555.59 |
Solvation: | -31.7406 |
Coulombic: | 9.25977 |
Bond Count [?]
All: | 24 |
Single: | 16 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 351.246 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 2.68 |
LogP (Chemaxon): | -1.25 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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