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Chemical ID: 7198642
Chemical ID:
7198642
Name [?]:
[2-hydroxy-3-(4-tert-butylcyclohexoxy)-propyl]-isopropyl-ammonium
SMILES [?]:
CC(C)[NH2+]CC(COC1CCC(CC1)C(C)(C)C)O
InChi [?]:
InChI=1/C16H33NO2/c1-12(2)17-10-14(18)11-19-15-8-6-13(7-9-15)16(3,4)5/h12-15,17-18H,6-11H2,1-5H3/p+1
InChi Info:
AuxInfo=1/1/N:1,3,16,17,18,11,13,10,14,5,7,2,12,6,9,15,4,19,8/E:(1,2)(3,4,5)(6,7)(8,9)/rA:19cCCCN+CCCOCCCCCCCCCCO/rB:s1;s2;s2;s4;s5;s6;s7;s8;s9;s10;s11;s12;s9s13;s12;s15;s15;s15;s6;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H34NO2+ |
All Atoms: | 53 |
Heavy Atoms: | 19 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -23.44 |
Area: | 509.047 |
Solvation: | -36.1662 |
Coulombic: | 9.88356 |
Bond Count [?]
All: | 19 |
Single: | 19 |
Double: | 0 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 272.447 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 3 |
XLogP: | 3.86 |
LogP (Chemaxon): | 3.09 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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