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Chemical ID: 4907572
Chemical ID:
4907572
Name [?]:
dimethyl-(2-phenoxyethyl)-(2-thienylmethyl)ammonium
SMILES [?]:
C[N+](C)(CCOc1ccccc1)Cc2cccs2
InChi [?]:
InChI=1/C15H20NOS/c1-16(2,13-15-9-6-12-18-15)10-11-17-14-7-4-3-5-8-14/h3-9,12H,10-11,13H2,1-2H3/q+1
InChi Info:
AuxInfo=1/0/N:1,3,10,9,11,16,8,12,15,4,5,17,13,7,14,2,6,18/E:(1,2)(4,5)(7,8)/CRV:16+1/rA:18nCN+CCCOCCCCCCCCCCCS/rB:s1;s2;s2;s4;s5;s6;s7;d8;s9;d10;d7s11;s2;s13;d14;s15;d16;s14s17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H20NOS+ |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -16.6712 |
Area: | 449.386 |
Solvation: | -27.9058 |
Coulombic: | 13.2361 |
Bond Count [?]
All: | 19 |
Single: | 14 |
Double: | 5 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 262.391 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 1.29 |
LogP (Chemaxon): | -1.61 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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