Chemical ID: 7120795

Cc1cccc(c1OCC(C[NH2+]C(C)(C)C)O)C
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

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Descriptor Annotations

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