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Chemical ID: 7194158

Chemical ID:

7194158

Name [?]:

[3-(4-chloro-3-methyl-phenoxy)-2-hydroxy-propyl]-bis(2-hydroxyethyl)ammonium

SMILES [?]:

Cc1cc(ccc1Cl)OCC(C[NH+](CCO)CCO)O

InChi [?]:

InChI=1/C14H22ClNO4/c1-11-8-13(2-3-14(11)15)20-10-12(19)9-16(4-6-17)5-7-18/h2-3,8,12,17-19H,4-7,9-10H2,1H3/p+1

InChi Info:

AuxInfo=1/1/N:1,5,6,14,17,15,18,3,12,10,2,11,4,7,8,13,16,19,20,9/E:(4,5)(6,7)(17,18)/rA:20cCCCCCCCClOCCCN+CCOCCOO/rB:s1;s2;d3;s4;d5;d2s6;s7;s4;s9;s10;s11;s12;s13;s14;s15;s13;s17;s18;s11;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₂₃ClNO₄₊
All Atoms:	43
Heavy Atoms:	20
Chiral Atoms:	1

ZAP Information [?]

Total:	-21.5552
Area:	519.685
Solvation:	-34.5474
Coulombic:	-26.2338

Bond Count [?]

All:	20
Single:	17
Double:	3
Rotors:	9
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	304.789
H-Bond Donors:	4
H-Bond Acceptors:	5
XLogP:	0.55
LogP (Chemaxon):	1.5

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