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Chemical ID: 7257118
Chemical ID:
7257118
Name [?]:
2-(4-aza-1-azoniabicyclo[2.2.2]oct-1-yl)-N-[2-(2,4-dichlorophenyl)ethyl]acetamide
SMILES [?]:
c1cc(c(cc1Cl)Cl)CCNC(=O)C[N+]23CCN(CC2)CC3
InChi [?]:
InChI=1/C16H21Cl2N3O/c17-14-2-1-13(15(18)11-14)3-4-19-16(22)12-21-8-5-20(6-9-21)7-10-21/h1-2,11H,3-10,12H2/p+1
InChi Info:
AuxInfo=1/5/N:2,1,9,10,17,19,21,16,20,22,5,14,3,6,4,12,7,8,11,18,15,13/E:(5,6,7)(8,9,10)/CRV:21+1,22-1/rA:22nCCCCCCClClCCNCOCN+CCNCCCC/rB:s1;d2;s3;d4;d1s5;s6;s4;s3;s9;s10;s11;d12;s12;s14;s15;s16;s17;s18;s15s19;s18;s15s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H22Cl2N3O+ |
All Atoms: | 44 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -15.8083 |
Area: | 534.21 |
Solvation: | -29.1636 |
Coulombic: | -1.73361 |
Bond Count [?]
All: | 24 |
Single: | 20 |
Double: | 4 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 343.271 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 0.51 |
LogP (Chemaxon): | -2.81 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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