ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 6731042

Chemical ID:

6731042

Name [?]:

4-methyl-2-(4-phenylpiperazin-1-yl)-1H-quinoline

SMILES [?]:

Cc1cc([nH+]c2c1cccc2)N3CCN(CC3)c4ccccc4

InChi [?]:

InChI=1/C20H21N3/c1-16-15-20(21-19-10-6-5-9-18(16)19)23-13-11-22(12-14-23)17-7-3-2-4-8-17/h2-10,15H,11-14H2,1H3/p+1

InChi Info:

AuxInfo=1/1/N:1,21,20,22,9,10,19,23,8,11,14,16,13,17,3,2,18,7,6,4,5,15,12/E:(3,4)(7,8)(11,12)(13,14)/rA:23nCCCCN+CCCCCCNCCNCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s9;s6d10;s4;s12;s13;s14;s15;s12s16;s15;s18;d19;s20;d21;d18s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₂N₃₊
All Atoms:	45
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	-17.1452
Area:	499.266
Solvation:	-29.6268
Coulombic:	-12.0601

Bond Count [?]

All:	26
Single:	18
Double:	8
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	304.409
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	5.31
LogP (Chemaxon):	5.52

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