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Chemical ID: 6710497
Chemical ID:
6710497
Name [?]:
[3-(4-chloro-3-methyl-phenoxy)-2-hydroxy-propyl]-tert-butyl-ammonium
SMILES [?]:
Cc1cc(ccc1Cl)OCC(C[NH2+]C(C)(C)C)O
InChi [?]:
InChI=1/C14H22ClNO2/c1-10-7-12(5-6-13(10)15)18-9-11(17)8-16-14(2,3)4/h5-7,11,16-17H,8-9H2,1-4H3/p+1
InChi Info:
AuxInfo=1/1/N:1,15,16,17,5,6,3,12,10,2,11,4,7,14,8,13,18,9/E:(2,3,4)/rA:18cCCCCCCCClOCCCN+CCCCO/rB:s1;s2;d3;s4;d5;d2s6;s7;s4;s9;s10;s11;s12;s13;s14;s14;s14;s11;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H23ClNO2+ |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -23.7493 |
Area: | 489.41 |
Solvation: | -35.9846 |
Coulombic: | 11.4826 |
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: | 3.03 |
LogP (Chemaxon): | 2.86 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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