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Chemical ID: 7121097
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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Experimental Annotations
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Descriptor Annotations
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