Chemical ID: 7121596

CC(C)(C)[NH2+]CC(COc1ccc(cc1Cl)Cl)O
Chemical ID:
7121596
Name [?]:
[3-(2,4-dichlorophenoxy)-2-hydroxy-propyl]-tert-butyl-ammonium
SMILES [?]:
CC(C)(C)[NH2+]CC(COc1ccc(cc1Cl)Cl)O
InChi [?]:
InChI=1/C13H19Cl2NO2/c1-13(2,3)16-7-10(17)8-18-12-5-4-9(14)6-11(12)15/h4-6,10,16-17H,7-8H2,1-3H3/p+1
InChi Info:
AuxInfo=1/1/N:1,3,4,12,11,14,6,8,13,7,15,10,2,17,16,5,18,9/E:(1,2,3)/rA:18cCCCCN+CCCOCCCCCCClClO/rB:s1;s2;s2;s2;s5;s6;s7;s8;s9;s10;d11;s12;d13;d10s14;s15;s13;s7;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C13H20Cl2NO2+
All Atoms:38
Heavy Atoms:18
Chiral Atoms:1
ZAP Information [?]
Total:-23.8648
Area:500.58
Solvation:-36.3793
Coulombic:11.5526
Bond Count [?]
All:18
Single:15
Double:3
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:293.209
H-Bond Donors:3
H-Bond Acceptors:3
XLogP:3.42
LogP (Chemaxon):2.91

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