Chemical ID: 5096197

C[N+]1(CC2CCC(C1)CC2)CCC(=O)c3cccs3
Chemical ID:
5096197
Name [?]:
3-(3-methyl-3-azoniabicyclo[3.2.2]non-3-yl)-1-(2-thienyl)propan-1-one
SMILES [?]:
C[N+]1(CC2CCC(C1)CC2)CCC(=O)c3cccs3
InChi [?]:
InChI=1/C16H24NOS/c1-17(9-8-15(18)16-3-2-10-19-16)11-13-4-5-14(12-17)7-6-13/h2-3,10,13-14H,4-9,11-12H2,1H3/q+1
InChi Info:
AuxInfo=1/0/N:1,17,16,5,6,10,9,12,11,18,3,8,4,7,13,15,2,14,19/E:(4,5,6,7)(11,12)(13,14)/CRV:17+1/rA:19nCN+CCCCCCCCCCCOCCCCS/rB:s1;s2;s3;s4;s5;s6;s2s7;s7;s4s9;s2;s11;s12;d13;s13;d15;s16;d17;s15s18;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H24NOS+
All Atoms:19
Heavy Atoms:19
Chiral Atoms:0
ZAP Information [?]
Total:-16.4551
Area:455.819
Solvation:-27.8506
Coulombic:14.875
Bond Count [?]
All:21
Single:18
Double:3
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:278.434
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:0.77
LogP (Chemaxon):-2.34

Name Annotations

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Descriptor Annotations

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