Chemical ID: 7121097

CCc1ccc(cc1)OCC(C[NH2+]C(C)(C)C)O
Chemical ID:
7121097
Name [?]:
[3-(4-ethylphenoxy)-2-hydroxy-propyl]-tert-butyl-ammonium
SMILES [?]:
CCc1ccc(cc1)OCC(C[NH2+]C(C)(C)C)O
InChi [?]:
InChI=1/C15H25NO2/c1-5-12-6-8-14(9-7-12)18-11-13(17)10-16-15(2,3)4/h6-9,13,16-17H,5,10-11H2,1-4H3/p+1
InChi Info:
AuxInfo=1/1/N:1,15,16,17,2,4,8,5,7,12,10,3,11,6,14,13,18,9/E:(2,3,4)(6,7)(8,9)/rA:18cCCCCCCCCOCCCN+CCCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;s11;s12;s13;s14;s14;s14;s11;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C15H26NO2+
All Atoms:44
Heavy Atoms:18
Chiral Atoms:1
ZAP Information [?]
Total:-23.4021
Area:483.934
Solvation:-35.5005
Coulombic:10.7427
Bond Count [?]
All:18
Single:15
Double:3
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:252.372
H-Bond Donors:3
H-Bond Acceptors:3
XLogP:3.08
LogP (Chemaxon):2.74

Name Annotations

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Descriptor Annotations

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