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Chemical ID: 5158578

CCN1c2c(cccc2C=CC1=Cc3[n+](c4ccccc4s3)C)C

Chemical ID:

5158578

Name [?]:

1-ethyl-8-methyl-2-[(3-methylbenzothiazol-2-yl)methylene]quinoline

SMILES [?]:

CCN1c2c(cccc2C=CC1=Cc3[n+](c4ccccc4s3)C)C

InChi [?]:

InChI=1/C21H21N2S/c1-4-23-17(13-12-16-9-7-8-15(2)21(16)23)14-20-22(3)18-10-5-6-11-19(18)24-20/h5-14H,4H2,1-3H3/q+1

InChi Info:

AuxInfo=1/0/N:1,24,23,2,18,19,7,6,8,17,20,10,11,13,5,9,12,16,21,14,4,15,3,22/CRV:22+1/rA:24nCCNCCCCCCCCCCCN+CCCCCCSCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;d10;s3s11;w12;s13;d14;s15;s16;d17;s18;d19;d16s20;s14s21;s15;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₁N₂S+
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	-14.9038
Area:	501.37
Solvation:	-27.4381
Coulombic:	10.1866

Bond Count [?]

All:	27
Single:	18
Double:	9
Rotors:	2
Chiral:	1
Rigid Segments:	3

Chemical Properties

Molecular Weight:	333.471
H-Bond Donors:	0
H-Bond Acceptors:	1
XLogP:	5.86
LogP (Chemaxon):	2.08

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