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Chemical ID: 7201317
Chemical ID:
7201317
Name [?]:
[3-(4-fluorophenoxy)-2-hydroxy-propyl]-(1,1,3,3-tetramethylbutyl)ammonium
SMILES [?]:
CC(C)(C)CC(C)(C)[NH2+]CC(COc1ccc(cc1)F)O
InChi [?]:
InChI=1/C17H28FNO2/c1-16(2,3)12-17(4,5)19-10-14(20)11-21-15-8-6-13(18)7-9-15/h6-9,14,19-20H,10-12H2,1-5H3/p+1
InChi Info:
AuxInfo=1/1/N:1,3,4,7,8,16,18,15,19,10,12,5,17,11,14,2,6,20,9,21,13/E:(1,2,3)(4,5)(6,7)(8,9)/rA:21cCCCCCCCCN+CCCOCCCCCCFO/rB:s1;s2;s2;s2;s5;s6;s6;s6;s9;s10;s11;s12;s13;s14;d15;s16;d17;d14s18;s17;s11;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H29FNO2+ |
All Atoms: | 50 |
Heavy Atoms: | 21 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -21.4317 |
Area: | 505.337 |
Solvation: | -34.0651 |
Coulombic: | 7.24762 |
Bond Count [?]
All: | 21 |
Single: | 18 |
Double: | 3 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 298.416 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 3 |
XLogP: | 4.38 |
LogP (Chemaxon): | 3.64 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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