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Chemical ID: 7123574
Chemical ID:
7123574
Name [?]:
[3-(4-chloro-3,5-dimethyl-phenoxy)-2-hydroxy-propyl]-tert-butyl-ammonium
SMILES [?]:
Cc1cc(cc(c1Cl)C)OCC(C[NH2+]C(C)(C)C)O
InChi [?]:
InChI=1/C15H24ClNO2/c1-10-6-13(7-11(2)14(10)16)19-9-12(18)8-17-15(3,4)5/h6-7,12,17-18H,8-9H2,1-5H3/p+1
InChi Info:
AuxInfo=1/1/N:1,9,16,17,18,3,5,13,11,2,6,12,4,7,15,8,14,19,10/E:(1,2)(3,4,5)(6,7)(10,11)/rA:19cCCCCCCCClCOCCCN+CCCCO/rB:s1;s2;d3;s4;d5;d2s6;s7;s6;s4;s10;s11;s12;s13;s14;s15;s15;s15;s12;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H25ClNO2+ |
All Atoms: | 44 |
Heavy Atoms: | 19 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -23.2638 |
Area: | 505.575 |
Solvation: | -35.9031 |
Coulombic: | 11.4832 |
Bond Count [?]
All: | 19 |
Single: | 16 |
Double: | 3 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 286.817 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 3 |
XLogP: | 3.25 |
LogP (Chemaxon): | 3.33 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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