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Chemical ID: 5158573

CCN1c2cc(ccc2C=CC1=Cc3[n+](c4ccccc4s3)C)C

Chemical ID:

5158573

Name [?]:

1-ethyl-7-methyl-2-[(3-methylbenzothiazol-2-yl)methylene]quinoline

SMILES [?]:

CCN1c2cc(ccc2C=CC1=Cc3[n+](c4ccccc4s3)C)C

InChi [?]:

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

InChi Info:

AuxInfo=1/0/N:1,24,23,2,18,19,17,20,7,8,10,11,5,13,6,9,12,16,4,21,14,15,3,22/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;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	-14.3877
Area:	514.821
Solvation:	-27.2582
Coulombic:	10.0865

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:	6.07
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