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Chemical ID: 5692757

CC[NH+](CC)Cc1cc(ccc1[O-])Nc2ccnc3c2ccc(c3)Cl

Chemical ID:

5692757

Name [?]:

4-[(7-chloro-4-quinolyl)amino]-2-(diethylammoniomethyl)phenolate

SMILES [?]:

CC[NH+](CC)Cc1cc(ccc1[O-])Nc2ccnc3c2ccc(c3)Cl

InChi [?]:

InChI=1/C20H22ClN3O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23)

InChi Info:

AuxInfo=1/1/N:1,5,2,4,22,10,21,11,16,17,8,24,6,7,23,9,20,15,19,12,25,18,14,3,13/E:(1,2)(3,4)/rA:25nCCN+CCCCCCCCCO-NCCCNCCCCCCCl/rB:s1;s2;s3;s4;s3;s6;s7;d8;s9;d10;d7s11;s12;s9;s14;s15;d16;s17;d18;d15s19;s20;d21;s22;s19d23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₂ClN₃O
All Atoms:	25
Heavy Atoms:	25
Chiral Atoms:	0

ZAP Information [?]

Total:	-14.3165
Area:	557.638
Solvation:	-28.2574
Coulombic:	-18.8238

Bond Count [?]

All:	27
Single:	19
Double:	8
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	355.861
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	3.73
LogP (Chemaxon):	4.19

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value