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Chemical ID: 7204857
Chemical ID:
7204857
Name [?]:
[2-hydroxy-3-(2-sec-butylphenoxy)-propyl]-tert-butyl-ammonium
SMILES [?]:
CCC(C)c1ccccc1OCC(C[NH2+]C(C)(C)C)O
InChi [?]:
InChI=1/C17H29NO2/c1-6-13(2)15-9-7-8-10-16(15)20-12-14(19)11-18-17(3,4)5/h7-10,13-14,18-19H,6,11-12H2,1-5H3/p+1
InChi Info:
AuxInfo=1/1/N:1,4,17,18,19,2,7,8,6,9,14,12,3,13,5,10,16,15,20,11/E:(3,4,5)/rA:20cCCCCCCCCCCOCCCN+CCCCO/rB:s1;s2;s3;s3;s5;d6;s7;d8;d5s9;s10;s11;s12;s13;s14;s15;s16;s16;s16;s13;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H30NO2+ |
All Atoms: | 50 |
Heavy Atoms: | 20 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | -22.4105 |
Area: | 522.777 |
Solvation: | -35.4799 |
Coulombic: | 9.87095 |
Bond Count [?]
All: | 20 |
Single: | 17 |
Double: | 3 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 280.426 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 3 |
XLogP: | 3.94 |
LogP (Chemaxon): | 3.46 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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