Chemical ID: 7203653

CC1CCC(C(C1)OCC(C[NH2+]C(C)c2ccccc2)O)C(C)C
Chemical ID:
7203653
Name [?]:
[2-hydroxy-3-(2-isopropyl-5-methyl-cyclohexoxy)-propyl]-(1-phenylethyl)ammonium
SMILES [?]:
CC1CCC(C(C1)OCC(C[NH2+]C(C)c2ccccc2)O)C(C)C
InChi [?]:
InChI=1/C21H35NO2/c1-15(2)20-11-10-16(3)12-21(20)24-14-19(23)13-22-17(4)18-8-6-5-7-9-18/h5-9,15-17,19-23H,10-14H2,1-4H3/p+1
InChi Info:
AuxInfo=1/1/N:23,24,1,14,18,17,19,16,20,3,4,7,11,9,22,2,13,15,10,5,6,12,21,8/E:(1,2)(6,7)(8,9)/rA:24cCCCCCCCOCCCN+CCCCCCCCOCCC/rB:s1;s2;s3;s4;s5;s2s6;s6;s8;s9;s10;s11;s12;s13;s13;s15;d16;s17;d18;d15s19;s10;s5;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H36NO2+
All Atoms:60
Heavy Atoms:24
Chiral Atoms:5
ZAP Information [?]
Total:-20.7877
Area:585.151
Solvation:-35.4164
Coulombic:8.38749
Bond Count [?]
All:25
Single:22
Double:3
Rotors:8
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:334.516
H-Bond Donors:3
H-Bond Acceptors:3
XLogP:4.91
LogP (Chemaxon):4.49

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