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Chemical ID: 7125219
Chemical ID:
7125219
Name [?]:
[3-(4-chloro-3,5-dimethyl-phenoxy)-2-hydroxy-propyl]-isopropyl-ammonium
SMILES [?]:
Cc1cc(cc(c1Cl)C)OCC(C[NH2+]C(C)C)O
InChi [?]:
InChI=1/C14H22ClNO2/c1-9(2)16-7-12(17)8-18-13-5-10(3)14(15)11(4)6-13/h5-6,9,12,16-17H,7-8H2,1-4H3/p+1
InChi Info:
AuxInfo=1/1/N:16,17,1,9,3,5,13,11,15,2,6,12,4,7,8,14,18,10/E:(1,2)(3,4)(5,6)(10,11)/rA:18cCCCCCCCClCOCCCN+CCCO/rB:s1;s2;d3;s4;d5;d2s6;s7;s6;s4;s10;s11;s12;s13;s14;s15;s15;s12;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H23ClNO2+ |
All Atoms: | 41 |
Heavy Atoms: | 18 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -24.7107 |
Area: | 489.143 |
Solvation: | -36.9393 |
Coulombic: | 11.9344 |
Bond Count [?]
All: | 18 |
Single: | 15 |
Double: | 3 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 272.791 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 3 |
XLogP: | 2.84 |
LogP (Chemaxon): | 3.25 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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