Chemical ID: 7123574

Cc1cc(cc(c1Cl)C)OCC(C[NH2+]C(C)(C)C)O
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

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue