Chemical ID: 7257118

c1cc(c(cc1Cl)Cl)CCNC(=O)C[N+]23CCN(CC2)CC3
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

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Descriptor Annotations

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