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Chemical ID: 7121608
Chemical ID:
7121608
Name [?]:
cyclohexyl-[3-(2,4-dichlorophenoxy)-2-hydroxy-propyl]-methyl-ammonium
SMILES [?]:
C[NH+](CC(COc1ccc(cc1Cl)Cl)O)C2CCCCC2
InChi [?]:
InChI=1/C16H23Cl2NO2/c1-19(13-5-3-2-4-6-13)10-14(20)11-21-16-8-7-12(17)9-15(16)18/h7-9,13-14,20H,2-6,10-11H2,1H3/p+1
InChi Info:
AuxInfo=1/1/N:1,19,18,20,17,21,9,8,11,3,5,10,16,4,12,7,14,13,2,15,6/E:(3,4)(5,6)/rA:21cCN+CCCOCCCCCCClClOCCCCCC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s12;s10;s4;s2;s16;s17;s18;s19;s16s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H24Cl2NO2+ |
All Atoms: | 45 |
Heavy Atoms: | 21 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | -19.9805 |
Area: | 542.835 |
Solvation: | -33.5514 |
Coulombic: | 5.05493 |
Bond Count [?]
All: | 22 |
Single: | 19 |
Double: | 3 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 333.273 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 4.19 |
LogP (Chemaxon): | 4.02 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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