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Chemical ID: 5158479

Chemical ID:

5158479

Name [?]:

2-[(3-butylbenzothiazol-2-yl)methylene]-1-ethyl-quinoline

SMILES [?]:

CCCC[n+]1c2ccccc2sc1C=C3C=Cc4ccccc4N3CC

InChi [?]:

InChI=1/C23H25N2S/c1-3-5-16-25-21-12-8-9-13-22(21)26-23(25)17-19-15-14-18-10-6-7-11-20(18)24(19)4-2/h6-15,17H,3-5,16H2,1-2H3/q+1

InChi Info:

AuxInfo=1/0/N:1,26,2,25,3,20,21,8,9,19,22,7,10,17,16,4,14,18,15,23,6,11,13,24,5,12/CRV:25+1/rA:26nCCCCN+CCCCCCSCCCCCCCCCCCNCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s11;d5s12;s13;w14;s15;d16;s17;s18;d19;s20;d21;d18s22;s15s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₅N₂S+
All Atoms:	26
Heavy Atoms:	26
Chiral Atoms:	0

ZAP Information [?]

Total:	-11.5072
Area:	572.343
Solvation:	-25.8158
Coulombic:	7.83666

Bond Count [?]

All:	29
Single:	20
Double:	9
Rotors:	5
Chiral:	1
Rigid Segments:	5

Chemical Properties

Molecular Weight:	361.524
H-Bond Donors:	0
H-Bond Acceptors:	1
XLogP:	6.99
LogP (Chemaxon):	2.82

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

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Chemical Mix	Source	External ID	Descriptor	Value