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Chemical ID: 7120795
Chemical ID:
7120795
Name [?]:
[3-(2,6-dimethylphenoxy)-2-hydroxy-propyl]-tert-butyl-ammonium
SMILES [?]:
Cc1cccc(c1OCC(C[NH2+]C(C)(C)C)O)C
InChi [?]:
InChI=1/C15H25NO2/c1-11-7-6-8-12(2)14(11)18-10-13(17)9-16-15(3,4)5/h6-8,13,16-17H,9-10H2,1-5H3/p+1
InChi Info:
AuxInfo=1/1/N:1,18,14,15,16,4,3,5,11,9,2,6,10,7,13,12,17,8/E:(1,2)(3,4,5)(7,8)(11,12)/rA:18cCCCCCCCOCCCN+CCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;s10;s11;s12;s13;s13;s13;s10;s6;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H26NO2+ |
All Atoms: | 44 |
Heavy Atoms: | 18 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -23.4941 |
Area: | 467.809 |
Solvation: | -35.1893 |
Coulombic: | 10.5571 |
Bond Count [?]
All: | 18 |
Single: | 15 |
Double: | 3 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 252.372 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 3 |
XLogP: | 2.63 |
LogP (Chemaxon): | 2.81 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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