EKM

1-methyl-4-[(1E)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-1-en-1-yl]quinolin-1-ium

Created:	2018-01-18
Last modified:	2018-08-08

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1 entries where EKM is found as a standalone ligand

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Chemical Details
Formal Charge	2
Atom Count	44
Chiral Atom Count	0
Bond Count	47
Aromatic Bond Count	21

2D diagram of EKM

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Chemical Component Summary
Name	1-methyl-4-[(1E)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-1-en-1-yl]quinolin-1-ium
Systematic Name (OpenEye OEToolkits)	3-methyl-2-[(~{E})-3-(1-methylquinolin-1-ium-4-yl)prop-2-enyl]-1,3-benzothiazol-3-ium
Formula	C₂₁ H₂₀ N₂ S
Molecular Weight	332.462
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C[n+]4ccc([C@H]=[C@H]Cc2sc1ccccc1[n+]2C)c3c4cccc3
SMILES	CACTVS	3.385	C[n+]1ccc(C=CCc2sc3ccccc3[n+]2C)c4ccccc14
SMILES	OpenEye OEToolkits	2.0.6	C[n+]1ccc(c2c1cccc2)C=CCc3[n+](c4ccccc4s3)C
Canonical SMILES	CACTVS	3.385	C[n+]1ccc(/C=C/Cc2sc3ccccc3[n+]2C)c4ccccc14
Canonical SMILES	OpenEye OEToolkits	2.0.6	C[n+]1ccc(c2c1cccc2)/C=C/Cc3[n+](c4ccccc4s3)C
InChI	InChI	1.03	InChI=1S/C21H20N2S/c1-22-15-14-16(17-9-3-4-10-18(17)22)8-7-13-21-23(2)19-11-5-6-12-20(19)24-21/h3-12,14-15H,13H2,1-2H3/q+2/b8-7+
InChIKey	InChI	1.03	BUHZEFGMJCIGHQ-BQYQJAHWSA-N

Related Resource References

Resource Name	Reference
PubChem	137349260

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