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Chemical ID: 7204542
Chemical ID:
7204542
Name [?]:
[2-hydroxy-3-(3,3,5-trimethylcyclohexoxy)-propyl]-tert-butyl-ammonium
SMILES [?]:
CC1CC(CC(C1)(C)C)OCC(C[NH2+]C(C)(C)C)O
InChi [?]:
InChI=1/C16H33NO2/c1-12-7-14(9-16(5,6)8-12)19-11-13(18)10-17-15(2,3)4/h12-14,17-18H,7-11H2,1-6H3/p+1
InChi Info:
AuxInfo=1/1/N:1,16,17,18,8,9,3,7,5,13,11,2,12,4,15,6,14,19,10/E:(2,3,4)(5,6)/rA:19cCCCCCCCCCOCCCN+CCCCO/rB:s1;s2;s3;s4;s5;s2s6;s6;s6;s4;s10;s11;s12;s13;s14;s15;s15;s15;s12;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H34NO2+ |
All Atoms: | 53 |
Heavy Atoms: | 19 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | -22.3741 |
Area: | 509.209 |
Solvation: | -35.1043 |
Coulombic: | 9.57658 |
Bond Count [?]
All: | 19 |
Single: | 19 |
Double: | 0 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 272.447 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 3 |
XLogP: | 3.71 |
LogP (Chemaxon): | 2.77 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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