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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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Chemical Mix	Source	External ID	Descriptor	Value