Chemical ID: 7198642

CC(C)[NH2+]CC(COC1CCC(CC1)C(C)(C)C)O
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

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue